PERHITUNGAN MOMEN MAGNET HALF-HEUSLER ALLOY XMnSb...

PERHITUNGAN MOMEN MAGNET HALF-HEUSLER

ALLOY XMnSb (X= Mn Fe Co DAN Ni) DENGAN

PENDEKATAN TIGHT-BINDING

Skripsi

Sebagai Salah Satu Syarat untuk Memperoleh Gelar Sarjana Sains

Oleh

SYAIFUL IZZUDDIN SALAM

11150970000001

PROGRAM STUDI FISIKA

FAKULTAS SAINS DAN TEKNOLOGI

UNIVERSITAS ISLAM NEGERI SYARIF HIDAYATULLAH

JAKARTA

2019 M 1440 H

ii

LEMBAR PERSETUJUAN PEMBIMBING

PERHITUNGAN MOMEN MAGNET HALF-HEUSLER ALLOY XMnSb

(X= Mn Fe Co DAN Ni) DENGAN PENDEKATAN TIGHT-BINDING

Skripsi

Sebagai Salah Satu Syarat Memperoleh Gelar Sarjana Sains

Oleh

Syaiful Izzuddin Salam

11150970000001

Menyetujui

Pembimbing I

Edi Sanjaya MSi

NIP 197307152002121001

Pembimbing II

Muhammad Aziz Majidi PhD

NIP 196907041997031002

Mengetahui

Ketua Program Studi Fisika

Dr Sitti Ahmiarti S MSi

NIP 197704162005012008

iii

PENGESAHAN UJIAN

Skripsi yang berjudul ldquoPerhitungan Momen Magnet Half-Heusler Alloy XMnSb

(X= Mn Fe Co dan Ni) dengan Pendekatan Tight-Bindingrdquo telah diuji dan

dinyatakan lulus pada sidang Munaqosyah Fakultas Sains dan Teknologi

Universitas Islam Negeri Syarif Hidayatullah Jakarta pada hari Kamis 01 Agustus

2019 Skripsi ini telah diterima sebagai salah satu syarat untuk memperoleh gelar

Sarjana Strata Satu (S1) Program Studi Fisika

Menyetujui

Penguji I

Dr Ir Agus Budiono MT

NIP 196202201990031002

Penguji II

Arif Tjahjono ST MSi

NIP 197511072007011015

Pembimbing I

Edi Sanjaya MSi

NIP 197307152002121001

Pembimbing II


NIP 196907041997031002

Mengetahui

Dekan Fakultas Sains dan Teknologi

Prof Dr Lily Surraya Eka Putri MEnvStud

NIP 196904042005012005



NIP 197704162005012008

iv

PERNYATAAN

Yang bertandatangan di bawah ini

Nama Syaiful Izzuddin Salam

NIM 11150970000001

Dengan ini menyatakan bahwa skripsi yang berjudul PERHITUNGAN MOMEN

MAGNET HALF-HEUSLER ALLOY XMnSb (X= Mn Fe Co DAN Ni) DENGAN

PENDEKATAN TIGHT-BINDING adalah benar merupakan karya saya sendiri dan

tidak melakukan tindakan plagiat dalam penyusunannya Adapun kutipan yang ada

dalam penyusunan karya ini telah saya cantumkan sumber kutipannya dalam

skripsi Saya bersedia melakukan proses yang semestinya sesuai dengan peraturan

perundangan yang berlaku jika ternyata skripsi ini sebagian atau keseluruhan

merupakan plagiat dari karya orang lain

Demikian pernyataan ini dibuat untuk dipergunakan seperlunya

Ciputat 01 Agustus 2019


NIM 11150970000001

v

ABSTRAK

Heusler alloy merupakan keluarga besar intermetalik magnetik yang ditemukan sejak awal

abad ke-20 Banyak heusler alloy yang diprediksi mempunyai sifat half-metal sehingga

menjadikannya potensial untuk diaplikasikan dalam bidang spintronik Terdapat aturan

sederhana untuk memprediksi nilai momen magnet pada heusler yang dikenal dengan

aturan Slater-Pauling Berdasarkan aturan tersebut nilai momen magnet per unit formula

untuk half-Heusler adalah (Nelektron valensi -18)120583119861 Aturan tersebut dianggap terlalu sederhana

karena hanya melibatkan jumlah elektron valensi dalam perhitungan momen magnet Oleh

karena itu pada penelitian ini kami melakukan penelitian teoritik untuk mengetahui

bagaimana pembentukan momen magnet pada half-Heusler alloy dengan mengambil

contoh kasus pada material Mn2Sb FeMnSb CoMnSb dan NiMnSb Kami membuat

model hamiltonian tight-binding ditambah suku-suku interaksi yaitu interaksi interaksi

repulsif Hubbard dan interaksi antar spin elektron yang menempati orbital d yang kemudian

diselesaikan dengan menggunakan pendekatan medan rata-rata (mean field) Hasilnya

diperoleh nilai momen magnet per unit formula untuk sistem Mn2Sb FeMnSb CoMnSb

dan NiMnSb pada model kami masing-masing sebesar 091 120583119861 19 120583119861 295 120583119861 dan 399

120583119861

Kata Kunci Half-Heusler Mean Field Momen Magnet Slater-Pauling Tight-Binding

vi

ABSTRACT

Heusler alloys are large family of magnetic intermetallics found since the beginning of the

20th century Many Heusler alloys are predicted to have half-metal properties so that they

have the potential to be applied in spintronic fields There is a simple rule for predicting

the value of Heuslerrsquos magnetic moment known as the Slater-Pauling rule Based on these

rules the value of the magnetic moment per unit formula for half-Heusler is (Nvalence electron

-18)120583119861 This rule is considered too simplified because it only involves the number of

valence electrons in the calculation of magnetic moments Therefore in this study we

propose to do a theoretical study to understand the formation of magnetic moments of half-

Heusler alloys by taking Mn2Sb FeMnSb CoMnSb and NiMnSb as cases We construct

a tight-binding model and incorporating interaction terms Hubbards repulsive interaction

and spin-spin interactions for electrons occupying the d-orbitals then treat them within the

mean-field approximation The results show that the magnetic moment per unit formula for

Mn2Sb FeMnSb CoMnSb and NiMnSb in our models is 091 120583119861 19 120583119861 295 120583119861 and

399 120583119861 respectively

Keywords Half-Heusler Magnetic Moment Mean Field Slater-Pauling Tight-Binding

vii

KATA PENGANTAR

Puji serta syukur senantiasa penulis panjatkan ke hadirat Allah Subhanahu

wa Tarsquoala karena atas kehendak-Nya penulis dapat menyelesaikan skripsi yang

berjudul ldquoPerhitungan Momen Magnet Half-Heusler Alloy XMnSb (X= Mn Fe

Co dan Ni) dengan Pendekatan Tight-Bindingrdquo Tak lupa penulis selalu memohon

kepada Allah Subhanahu wa Tarsquoala agar shalawat serta salam selalu tercurah

kepada Rasulullah Muhammad Shallallahu lsquoalaihi wa Sallam yang hidupnya

dihabiskan dengan perjuangan dan dakwah karena kecintaannya pada umatnya

Dalam kegiatan penelitian tugas akhir maupun penyusunan skripsi ini penulis

banyak sekali mendapatkan bantuan dan bimbingan dari berbagai pihak Pada

kesempatan ini penulis ingin menyampaikan ucapan terima kasih yang sebesar-

besarnya kepada

1 Kedua orang tua tersayang tiada hal yang dapat membalas semua jasa yang

telah kalian berikan selama ini

2 Ibu Prof Dr Lily Surayya Eka Putri M Env Stud selaku Dekan Fakultas

Sains dan Teknologi UIN Syarif Hidayatullah Jakarta

3 Ibu Dr Sitti Ahmiarti Saptari MSi selaku Kepala Program Studi Fisika

Fakultas Sains dan Teknologi UIN Syarif Hidayatullah Jakarta

4 Bapak Edi Sanjaya M Si selaku pembimbing pertama yang telah banyak

membantu saya sejak praktek kerja lapangan (PKL) hingga skripsi

5 Bapak Muhammad Aziz Majidi PhD selaku pembimbing kedua yang telah

membawa saya ke dunia condensed matter physics

viii

6 Bapak Anugrah Azhar MSi selaku pembimbing lapangan yang telah

memberikan banyak waktu bantuan dan bimbingan kepada penulis dalam

penelitian ini

7 Lembaga Ilmu Pengetahuan Indonesia (LIPI) Hasil komputasi yang

dilaporkan dalam dokumen ini diperoleh dengan menggunakan fasilitas

HPC LIPI

8 Seluruh teman-teman program studi Fisika khususnya angkatan 2015

Terimakasih atas kebersamaannya selama 4 tahun ini

9 Seluruh teman-teman forum angkatan az-Zukhruf Komda FST LDK

Syahid saya bersyukur bisa mengenal kalian

10 Seluruh teman-teman komunitas Kuliah Literasi dan Turats (KULTURA)

dan Gerakan Mahasiswa Pembebasan UIN Jakarta Dari kalianlah saya

belajar arti perjuangan yang sesungguhnya

11 Seluruh pihak yang tidak dapat penulis sebutkan satu per satu

Penulis menyadari penyusunan skripsi ini mengandung banyak kekurangan

karenanya penulis mengharap kritik dan saran yang membangun dari pembaca

Penulis berharap skripsi ini dapat bermanfaat baik bagi pembaca dan khususnya

bagi penulis

Jakarta Agustus 2019

Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i

LEMBAR PERSETUJUAN PEMBIMBING ii

LEMBAR PENGESAHAN UJIAN iii

LEMBAR PERNYATAAN iv

ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii

DAFTAR LAMPIRAN xiii

BAB I PENDAHULUAN 1

11 Latar Belakang Masalah 1

12 Perumusan Masalah 5

13 Batasan Masalah 5

14 Tujuan Penelitian 5

15 Manfaat Penelitian 6

16 Sistematika Penulisan 6

BAB II DASAR TEORI 8

21 Heusler Alloy 8

22 XMnSb (X = Mn Fe Co dan Ni) 12

23 Momen Magnet 13

24 Momen Magnet pada Heusler Alloy 13

25 Many Body Problem dan Second Quantization 15

26 Pendekatan Tight-Binding 16

27 Mean Field Theory 17

28 Fungsi Green 18

281 Fungsi Green sebagai Tools Matematika 19

282 Fungsi Green sebagai Propagator 21

283 Fungsi Green pada Mekanika Kuantum 21

29 Interaksi-interaksi 22

x

291 Interaksi Repulsif Hubbard 22

292 Interaksi Heisenberg-like 24

BAB III METODE PENELITIAN 27

31 Model Hamiltonian 27

32 Algoritma Mean-Field Theory 30

33 Self-Energy Looping 30

34 Konstanta Interaksi 31

35 Perhitungan Fisis 32

351 Densitas Keadaan 32

352 Potensial Kimia 34

353 Momen Magnet 36

36 Teknik Komputasi 36

37 Diagram Alir 37

BAB IV HASIL DAN PEMBAHASAN 38

41 Parameter Input 38



431 Densitas Keadaan Sistem Tanpa Interaksi 42

432 Densitas Keadaan Sistem dengan Interaksi 45

44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman

Gambar 21 Tabel periodik yang menunjukkan kombinasi Heusler alloy yang

memungkinkan 9

Gambar 22 Struktur kristal full-Heusler dan half-Heusler 9

Gambar 23 Perbandingan struktur inverse-Heusler dan full-Heusler 10

Gambar 24 Skematika gambaran potensi yang dimiliki Heusler alloy 11

Gambar 25 Ilustrasi pendekatan mean field pada kristal 18

Gambar 31 Diagram Alir Penelitian 37

Gambar 41 Perbandingan densitas keadaan sistem tanpa interaksi antara hasil

perhitungan DFT dengan pemodelan 43

Gambar 42 Densitas keadaan sistem tanpa interaksi 44

Gambar 43 Densitas keadaan sistem dengan interaksi 45

Gambar 44 Perbandingan nilai momen magnet hasil pemodelan dengan kurva

Slater Pauling 47

xii

DAFTAR TABEL

halaman

Tabel 31 Basis orbital untuk sistem Mn2Sb 29

Tabel 32 Basis orbital untuk sistem FeMnSb 29

Tabel 33 Basis orbital untuk sistem CoMnSb 29

Tabel 34 Basis orbital untuk sistem NiMnSb 29

Tabel 35 Nilai konstanta kopling Hund 119869 berdasarkan interaksi antar orbital 32

Tabel 41 Daftar parameter fisis sistem yang digunakan pada perhitungan 38

Tabel 42 Daftar parameter fisis atom yang digunakan pada perhitungan 38

Tabel 43 Daftar parameter numerik yang digunakan pada perhitungan 39

Tabel 44 konstanta kopling Hund 119869 orbital 3d atom mangan (dalam eV) 41

Tabel 45 konstanta kopling Hund 119869 orbital 3d atom ferum (dalam eV) 41

Tabel 46 konstanta kopling Hund 119869 orbital 3d atom kobalt (dalam eV) 41

Tabel 47 konstanta kopling Hund 119869 orbital 3d atom nikel (dalam eV) 42

xiii

DAFTAR LAMPIRAN

halaman

Lampiran 1 File-file konfigurasi pada perhitungan DFT 57

Lampiran 2 Input file perhitungan momen magnet 66

1

BAB I

PENDAHULUAN

11 Latar Belakang Masalah

Perkembangan teknologi terutama dengan ditemukannya berbagai

peralatan elektronik telah banyak membantu kehidupan manusia Penggunaan

teknologi berbasis elektronik telah merambah dalam setiap sektor kehidupan dan

digunakan mulai dari ruang lingkup yang paling kecil yaitu kehidupan rumah

tangga hingga skala global misalnya pada korporasi-korporasi multinasional

Kehadiran berbagai perangkat elektronik bahkan telah banyak mempengaruhi pola

hidup masyarakat Di satu sisi masyarakat sangat terbantu terutama dalam hal

informasi dan komunikasi Namun di sisi lain terjadi ketergantungan terhadap

teknologi yang menyebabkan munculnya pola bepikir instan pada masyarakat

Laju perkembangan teknologi dapat dikatakan berlangsung dengan sangat

cepat sebagai contoh pada perkembangan media penyimpanan data (data storage)

USB flash disk komersil pertama yang dikeluarkan oleh IBM pada tahun 2000

hanya mempunyai kapasitas penyimpanan 8 MB [1] Pada tahun 2017 Kingston

digital mengeluarkan USB flash disk dengan ukuran 2 TB [2] Artinya dengan

selang 17 tahun terjadi peningkatan kapasitas sebesar 250000 kali Laju

perkembangan yang begitu cepat juga terjadi di berbagai perangkat elektronik

lainnya seperti smartphone Tidak berlebihan jika fenomena ini disebut sebagai

revolusi

2

Dapat dikatakan bahwa revolusi elektronik ditandai dengan penemuan

transistor pada tahun 1947 oleh John Bardeen Walter Brattain dan William

Shockley menggantikan tabung hampa udara (vacuum tube) sebagai komponen

elektronika yang telah ditemukan sejak awal abad ke-20 Dengan fungsi yang sama

seperti vacuum tube transistor yang memiliki ukuran jauh lebih kecil dan lebih

ringan penggunaan daya yang jauh lebih rendah serta biaya produksi yang murah

sehingga dapat diproduksi massal membuat penelitian dan pengembangan

teknologi berbasis elektronik menjadi semakin pesat sejak saat itu Dengan waktu

yang cukup singkat yaitu kurang dari seabad sejak ditemukannya transistor tak

terhitung berapa banyak peralatan elektronik yang telah diproduksi dalam berbagai

bidang dan mengubah dunia menjadi era digital

Perkembangan teknologi elektronik ini masih akan terus berlanjut terlebih

dengan munculnya bidang penelitian baru bernama spintronik (spintronics) yang

merupakan singkatan dari spin based electronics atau elektronik berbasis spin

Elektronik merupakan teknologi yang memanfaatkan sifat elektron yaitu

muatannya Secara sederhana setiap peralatan elektronik bekerja dengan prinsip

dasar bagaimana cara untuk mengontrol aliran elektron Teknologi spintronik tidak

hanya memanfaatkan muatan elektron melainkan memanfaatkan lebih jauh salah

satu karakteristik dasar elektron yaitu spin yang merupakan momentum angular

intrinsik dari elektron Spin hanya mempunyai dua arah terhadap medan magnet

yaitu parallel (up) dan anti-parallel (down)

Sebenarnya teknologi yang memanfaatkan spin elektron telah ada dan

dikenal luas yaitu pada read-head hard disk yang merupakan dua lapisan

3

ferromagnetik CoFeB yang dipisahkan oleh lapisan tipis insulator MgO

Pembacaan data pada hard disk memanfaatkan efek tunneling magnetoresistance

(TMR) yaitu dengan mengukur besar resistansi atau hambatan pada read-head

yang bergantung pada arah magnetisasi relatif dari dua lapisan ferromagnetik

Hanya saja untuk pengembangan kedepannya akan sulit untuk terus-menerus

meminiaturisasi hard disk dalam rangka meningkatkan densitas penyimpanannya

karena disebabkan oleh batas resistansi yang besar dari lapisan pemisahnya yang

berupa insulator Masalah ini dapat diselesaikan dengan kembali pada teknologi

read-head sebelumnya yang menggunakan lapisan logam non-magnetik sebagai

pemisah dua lapisan ferromagnetik Pada teknologi tersebut efek yang terjadi

adalah giant magnetoresistance (GMR) Efek GMR jauh lebih kecil daripada TMR

sehingga penggunaan lapisan insulator lebih menjanjikan untuk aplikasi read-head

Namun efek GMR dapat ditingkatkan dengan syarat dibutuhkannya material

dengan polarisasi spin yang besar idealnya 100 Salah satu material dengan

potensi tersebut adalah Heusler alloy [3] Selain berperan dalam media

penyimpanan data Heusler alloy juga berpotensi dimanfaatkan pada piranti

spintronik lain sebagai media pembawa dan pemrosesan informasi yang

memanfaatkan spin elektron

Heusler alloy telah dikenal sejak awal abad ke-20 dan telah menarik minat

para peneliti hingga saat ini Selain memiliki potensi untuk diaplikasikan pada

bidang spintronik dengan sifat-sifat yang dimilikinya Heusler alloy juga berpotensi

untuk diaplikasikan pada sederet bidang lainnya seperti topological insulator

material shape-memory dan termoelektrik [4]

4

Nilai momen magnet Heusler alloy dapat diprediksi dengan aturan Slater-

Pauling Untuk half-Heusler nilai momen magnet m = (Nelektron valensi -18)120583119861 dan

untuk full-Heusler nilai momen magnet m = (Nelektron valensi -24)120583119861 [5] Sedangkan

untuk inverse-Heusler nilai momen magnet m = (Nelektron valensi -28)120583119861 [6] Aturan

ini dianggap terlalu sederhana karena hanya memandang momen magnet sebagai

fungsi dari elektron valensi Pada beberapa kasus bahkan telah diketahui bahwa

nilai momen magnet Heusler alloy secara eksperimen melenceng dari aturan Slater-

Pauling Misalnya pada Fe2CuAl berdasarkan aturan Slater-Pauling nilai momen

magnetnya harusnya bernilai 2 120583119861 namun secara eksperimen diperoleh nilai sebesar

33 120583119861 [7] Artinya aturan ini tidak bisa digunakan secara mutlak untuk

memprediksi nilai momen magnet semua sistem Heusler alloy Oleh karena itu

diperlukan penelitian lebih lanjut untuk mengetahui bagaimana momen magnet

pada Heusler alloy terbentuk dalam ranah mikroskopik dengan melakukan

pemodelan dan simulasi Penulis melakukan penelitian teoritik terhadap half-

Heusler alloy dengan mengambil contoh kasus pada material Mn2Sb FeMnSb

CoMnSb dan NiMnSb Penulis memodelkannya menggunakan pendekatan tight-

binding yang melibatkan suku-suku interaksi yaitu interaksi repulsif Hubbard dan

interaksi antar spin elektron yang menempati orbital d atau interaksi Heisenberg-

like Kemudian digunakan pendekatan teori medan rata-rata (mean-field theory)

pada kedua suku interaksi tersebut

5

12 Perumusan Masalah

Berdasarkan latar belakang di atas maka yang menjadi permasalahan pada

penelitian ini adalah bagaimana menghitung nilai momen magnet half-Heusler

alloy dengan pendekatan tight-binding dengan mengambil studi kasus pada material

Mn2Sb FeMnSb CoMnSb dan NiMnSb

13 Batasan Masalah

Batasan masalah pada penelitian ini adalah

1 Jenis interaksi yang ikut menentukan nilai perhitungan hanyalah interaksi

repulsif Hubbard dan interaksi antar spin elektron yang menempati orbital d

atau interaksi Heisenberg-like interaksi selainnya diabaikan

2 Studi kasus hanya dilakukan pada material Mn2Sb FeMnSb CoMnSb dan

NiMnSb yang menurut aturan Slater-Pauling mempunyai nilai momen magnet

masing-masing 1 120583119861 2 120583119861 3 120583119861 dan 4 120583119861

14 Tujuan Penelitian

Tujuan yang ingin dicapai pada penelitian ini adalah

1 Membuat algoritma untuk menghitung nilai momen magnet half-Heusler alloy

dengan pendekatan tight-binding

2 Menghitung nilai momen magnet Mn2Sb FeMnSb CoMnSb dan NiMnSb

berdasarkan algoritma yang telah dibuat

3 Membandingkan nilai momen magnet hasil perhitungan dengan nilai momen

magnet menurut aturan Slater-Pauling dan penelitian-penelitian terkait

6

15 Manfaat Penelitian

Manfaat yang dapat diperoleh dari penelitian ini adalah

1 Menambah pengetahuan mahasiswa dan pembaca yang tertarik dengan bidang

Condensed Matter Physics dan fisika komputasi

2 Sebagai tambahan informasi bagi penelitian-penelitian selanjutnya yang

berkaitan dengan Heusler alloy

16 Sistematika Penulisan

Penelitian ini disusun dari BAB I hingga BAB V dengan uraian sebagai

berikut

BAB I PENDAHULUAN

Bab ini berisi latar belakang masalah perumusan masalah batasan masalah

tujuan penelitian manfaat penelitian dan sistematika penulisan

BAB II DASAR TEORI

Bab ini berisi penjelasan singkat mengenai teori-teori yang terkait dengan

penelitian ini yaitu Heusler alloy beserta sistem yang dipilih pada penelitian

ini momen magnet pendekatan tight-binding dan teori medan rata-rata fungsi

Green dan interaksi-interaksi pada sistem

BAB III METODOLOGI PENELITIAN

Bab ini berisi metode yang digunakan dalam penelitian mulai dari waktu dan

tempat penelitian model hamiltonian sistem algoritma medan rata-rata dan self

energy looping perhitungan Density of States (DOS) potensial kimia dan

momen magnet serta metode komputasi yang digunakan

7

BAB IV HASIL DAN PEMBAHASAN

Bab ini berisi hasil dari penelitian berupa parameter-parameter input yang

digunakan profil Density of States (DOS) dan nilai perhitungan momen

magnet beserta analisisnya

BAB V KESIMPULAN DAN SARAN

Bab ini berisi kesimpulan dari hasil dan pembahasan dari penelitian ini serta

saran-saran untuk penelitian terkait

8

BAB II

DASAR TEORI

21 Heusler Alloy

Material logam sejak dahulu kala telah dimanfaatkan oleh manusia untuk

membantu kehidupan sehari-hari Tembaga dan perunggu bahkan telah

dimanfaatkan sejak ribuan tahun sebelum masehi Dalam perkembangannya telah

ditemukan banyak paduan logam baru dengan berbagai kelas misalnya Heusler

alloy Heusler alloy pertama kali ditemukan oleh Fritz Heusler pada tahun 1903

dimana dia meneliti Cu2MnAl dan mendapati alloy tersebut bersifat ferromagnetik

meskipun tidak ada satupun unsur penyusunnya yang bersifat magnetik Meskipun

unsur-unsur penyusunnya bersifat non-magnetik tetapi ketika menjadi sebuah alloy

dengan struktur L21 susunan magnetik alloy tersebut menjadi ferromagnetik

Heusler alloy merupakan kelompok intermetallic yang sangat besar karena

terdiri dari 1500 anggota dengan karakteristik yang luas dan unik Contoh Heusler

alloy lain misalnya TiNiSn yang bersifat semikonduktor meskipun ketiga unsur

penyusunnya merupakan logam Heusler alloy adalah intermetallic dengan

komposisi stoikiometri XYZ (half-Heusler) maupun X2YZ (full-Heusler) dan

tergolong dalam kelompok kisi face centered cubic (fcc) X dan Y pada XYZ

maupun X2YZ adalah logam transisi sedangkan Z biasanya adalah unsur golongan

utama namun dalam beberapa kasus Y dapat diganti dengan logam tanah jarang

maupun logam alkali [4]

9


memungkinkan [8]

Umumnya struktur Heusler alloy dapat diketahui dari rumus umumnya

Untuk half-Heusler biasanya mempunyai struktur kristal C1b sedangkan full-

Heusler mempunyai struktur kristal L21 [4]

Gambar 22 Struktur kristal full-Heusler dan half-Heusler [9]

10

Selain half-Heusler dan full-Heusler terdapat dua tipe Heusler alloy lagi

yaitu inverse-Heusler dan quaternary-Heusler Istilah ldquoinverserdquo pada inverse-

Heusler merujuk pada posisi atom X kedua dan atom Y yang terbalik Jika pada

struktur full-Heusler urutan atomnya adalah X-X-Y-Z pada inverse-Heusler

urutannya menjadi X-Y-X-Z Hal ini menyebabkan jumlah elektron valensi atom X

lebih sedikit dari atom Y Struktur ini sering disebut dengan struktur XA atau Xα

Contoh material inverse-Heusler adalah Hg2TiCu Mn2CoGa Mn2CoSn dan

Mn2NiSb Terdapat juga Cr2CoGa yang sangat menarik untuk diteliti karena

merupakan semikonduktor dengan temperatur Curie yang mencapai 1000 K [10]

Gambar 23 Perbandingan struktur inverse-Heusler dan full-Heusler [4]

Jika pada tiga jenis sebelumnya hanya terdapat tiga jenis unsur yang

menyusun Heusler alloy pada quaternary-Heusler terdapat empat unsur penyusun

Quaternary-Heusler mempunyai struktur L21 seperti full-Heusler hanya saja posisi

atom X kedua diganti dengan unsur logam transisi lain sehingga rumusnya menjadi

XXrsquoYZ Contoh materialnya adalah LiMgPdSn dan CoFeMnSi

11

Jumlah material yang sangat banyak dengan sifat-sifat yang luas dan unik

menjadikan potensi yang dimiliki Heusler alloy sangatlah luas Untuk Heusler alloy

dengan sifat half-metal dan magnetoresistansi aplikasi dalam bidang spintronik

tentu menjadi tujuan utama Namun Heusler alloy juga menyimpan potensi untuk

diaplikasikan dalam bidang-bidang lain Contohnya Ni2MnGa merupakan salah

satu material yang sangat intensif dikaji untuk material shape memory alloy

Kemudian Pd2RESn (RE = Rare Earth atau logam tanah jarang) telah dikaji sifat

superkonduktornya sejak tahun 1982 Terdapat juga TiNiSn dan TiCoSb yang

dikaji sifat termoelektriknya [4]

Gambar 24 Skematika gambaran potensi yang dimiliki Heusler alloy [4]

12

22 XMnSb (X = Mn Fe Co dan Ni)

Secara stoikiometri XMnSb merupakan bagian dari half-Heusler alloy

dengan struktur kristal C1b dan grup ruang F-43m Mangan (Mn) Ferum (Fe)

kobalt (Co) dan nikel (Ni) merupakan unsur logam transisi sedangkan antimon (Sb)

merupakan unsur golongan utama (VA) Menurut aturan Slater-Pauling nilai

momen magnet half-Heusler dapat dihitung dengan perhitungan sederhana m =

(Nelektron valensi -18)120583119861 Jumlah elektron valensi Mn2Sb FeMnSb CoMnSb dan

NiMnSb masing-masing adalah 19 20 21 dan 22 sehingga masing-masing

memiliki momen magnet 1 120583119861 2 120583119861 3 120583119861 dan 4 120583119861

Dari keempat half-Heusler tersebut NiMnSb merupakan yang paling stabil

secara eksperimental kemudian dengan momen magnetnya yang cukup tinggi

menjadikannya salah satu half-Heusler yang paling populer diteliti NiMnSb

merupakan bagian dari kelompok material Half-Metallic Ferromagnet (HMF) dan

memiliki temperatur Curie yang cukup tinggi yaitu 730 K [11] HMF ideal

memiliki polarisasi spin elektron konduksi 100 dikarenakan terdapatnya celah

(gap) pada fermi level pita energi spin minoritas (minority-spin band) Karakteristik

ini menarik perhatian banyak peneliti karena potensial untuk dimanfaatkan sebagai

piranti spintronik Jika ingin diaplikasikan dalam bidang spintronik sebuah

material setidaknya harus memiliki empat karakteristik yaitu polarisasi spinnya

tinggi momen magnet per unit sel yang besar temperatur Curie yang tinggi dan

redaman Gilbert yang rendah[12] Semua syarat tersebut dipenuhi oleh NiMnSb

Dalam eksperimen NiMnSb biasanya dipreparasi dengan metode arc-melting [13]

13

23 Momen Magnet

Momen magnet adalah besar kuat dan arah sebuah magnet maupun objek

lain yang menghasilkan medan magnet seperti elektromagnet partikel elementer

hingga benda-benda langit seperti planet dan bintang Momen magnet sebuah objek

merupakan torsi objek tersebut ketika berada di bawah pengaruh medan magnet

eksternal Meskipun berada di bawah pengaruh medan magnet yang sama sebuah

objek dengan momen magnet yang lebih besar akan menghasilkan torsi yang lebih

besar Torsi ini tentunya tidak hanya bergantung pada besar nilai momen magnet

namun juga arahnya relatif terhadap medan magnet yang diberikan

Dalam sebuah material satuan momen magnet paling fundamental adalah

bohr magneton (120583119861) yang merupakan momen magnet elektron yang disebabkan

oleh momentum sudutnya Bohr magneton didefinisikan sebagai

120583119861 =119890ℏ

2119898119890

(21)

Dimana ℏ merupakan momentum sudut elektron dan 1198902119898119890 merupakan konstanta

gyromagnetik Bohr magneton (120583119861) bernilai 9274 times 10minus24 Am2 [14]

24 Momen Magnet pada Heusler Alloy

Terdapat sebuah aturan sederhana yang dapat digunakan untuk menghitung

nilai momen magnet pada Heusler alloy yang dikenal sebagai aturan Slater-Pauling

Aturan ini disebut sederhana karena hanya melibatkan jumlah elektron valensi

dalam perhitungan momen magnet Pada awalnya Slater dan Pauling hanya

merumuskan hubungan elektron valensi dan momen magnet untuk unsur-unsur 3d

beserta beberapa paduannya Momen magnet unsur dan paduan tersebut dapat

14

ditentukan berdasarkan jumlah rata-rata elektron valensi per atomnya Aturan

tersebut kemudian diperluas untuk unsur dan paduan lain termasuk Heusler alloy

[15]

Nilai momen magnet per atom (dalam 120583119861) merupakan selisih antara jumlah

elektron dengan spin mayoritas (spin up) 119873uarr dan jumlah elektron dengan spin

minoritas (spin down) 119873darr [10]

119872119905 = 119873uarr minus 119873darr (22)

Jika atom tersebut netral jumlah 119873uarr dan 119873darr merupakan elektron valensi atom

tersebut

119885119905 = 119873uarr +119873darr (23)

Pers (22) dan (23) dapat digabungkan untuk mendapatkan hubungan antara

momen magnet 119872119905 dan elektron valensi 119885119905

119872119905 = 119873uarr minus 119873darr + 119873uarr +119873darr minus (119873uarr + 119873darr)

= 119873uarr + 119873darr + 119873uarr minus 119873uarr minus119873darr minus 119873darr

= 119873uarr + 119873darr minus 2119873darr

= 119885119905 minus 2119873darr

(24)

Untuk half-heusler dengan formula XYZ 9 pita energi untuk spin minoritas terisi

penuh atau dengan kata lain rata-rata setiap atom memberikan kontribusi 3

elektron sehingga nilai momen magnetnya menjadi [4] [10]

119872119905 = 119885119905 minus 18 (25)

Sedangkan untuk full-heusler dengan jumlah 4 atom per formula unit nilai momen

magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)

Dan untuk inverse-heusler nilai momen magnetnya adalah [6]

119872119905 = 119885119905 minus 28 (27)

25 Many Body Problem dan Second Quantization

Dalam Condensed Matter Physics (CMP) yang menjadi fokus kajiannya

adalah atom elektron dan interaksi-interaksi yang terjadi di dalamnya Tidak

seperti fisika partikel treatment kuantum yang digunakan dalam CMP adalah

mekanika kuantum non-relativistik Meski terlihat lebih sederhana namun karena

jumlah partikel yang berinteraksi sangatlah banyak yaitu dalam orde 1023 (orde

bilangan Avogadro) maka perlu pendekatan khusus agar dapat menyelesaikan

problem-problem dalam CMP Pendekatan yang biasa digunakan adalah

pendekatan sistem banyak benda (many body problem)

Formulasi standar yang digunakan dalam sistem many body adalah bentuk

kuantisasi kedua (second quantization) Pada teori medan kuantum kuantisasi

merupakan proses perubahan cara pandang fenomena-fenomena fisika secara klasik

menuju cara pandang kuantum Kuantisasi pertama (first quantization) merupakan

cara pandang semi-klasik Partikel (materi) ditinjau sebagai fungsi gelombang

sedangkan lingkungannya (misalnya medan elektromagnetik) tetap dipandang

secara klasik Pada second quantization selain mengkuantisasi materi medan

elektromagnetik pun dikuantisasi [16] Keduanya dipandang dalam bentuk medan

kuantum Sebuah partikel misalnya elektron dianggap sebagai eksitasi dari medan

tersebut [17]

16

Sebagai sebuah partikel elektron juga mempunyai sifat sebagai gelombang

sehingga keadaannya dapat direpresentasikan oleh fungsi gelombang Dalam kasus

partikel tunggal dengan menggunakan persamaan diferensial orde dua akan

diperoleh solusi dari persamaan schrodinger hamiltoniannya Namun karena

terdapat banyak elektron dalam sistem many body diperlukan cara pandang lain

Fungsi gelombang dapat direpresentasikan oleh operator kuantum persamaan

diferensialnya dapat diselesaikan melalui fungsi Green dan hamiltonian sistem

dapat dimodelkan dengan Tight-Binding

Dengan bentuk second quantization yang juga sering disebut occupation

number representation akan digunakan sepasang operator kreasi dan anihilasi yang

berperan sebagai pencipta dan pemusnah partikel Kedua operator ini pertama kali

diperkenalkan oleh Paul Dirac pada tahun 1927 [16]

26 Pendekatan Tight-Binding

Salah satu penerapan second quantization adalah pada hamiltonian Tight-

Binding yang biasa digunakan dalam CMP [17] Model Tight-Binding sendiri telah

eksis selama bertahun-tahun sebagai pendekatan untuk mendeskripsikan struktur

elektronik pada molekul dan padatan juga sering digunakan sebagai model dasar

pada model-model permasalahan many body misalnya model Hubbard dan model

impuritas Anderson Dalam makalahnya yang berisi prosedur sistematis dalam

merumuskan model Tight-Binding Slater dan Koster juga menggunakan istilah

metode ldquoBlochrdquo disamping Tight-Binding [18]

17

Asumsi yang digunakan dalam pendekatan ini adalah elektron-elektron

terikat kuat pada inti atomnya masing-masing hanya berpindah apabila kehilangan

sejumlah energi dan hanya mempuyai interaksi yang terbatas dengan potensial

disekitar atomnya Secara umum hamiltonian Tight-Binding dalam bentuk second

quantization dapat ditulis sebagai berikut [17]

119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)

119905119894119895 merupakan parameter hopping dari site i ke site j sedangkan 119894dagger dan 119895 masing-masing

merupakan operator yang mengkreasi partikel di site i dan menghilangkan partikel di site

j persamaan (28) dapat diturunkan dalam bentuk ruang momentum dan dispersi

energi menjadi sebagai berikut

119867 =sum119864 dagger

(29)

dimana 119864 merupakan dispersi energi

119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)

120572 merupakan energi on-site pada setiap basis dan 120575 119899119899 merupakan vektor translasi untuk

tetangga terdekat (nearest neighbor)

27 Mean Field Theory

Teori medan rata-rata (Mean field theory) merupakan metode yang

digunakan untuk mengerjakan permasalahan banyak benda (many body problem)

dalam condensed matter physics (CMP) Teori medan rata-rata juga dikembangkan

pada bidang fisika lain seperti fisika nuklir dan partikel misalnya penggunaan

18

metode relativistic mean field (RMF) pada penelitian bintang neutron [19]

Interaksi-interaksi yang terjadi pada sistem many body sangatlah banyak sehingga

sulit diselesaikan secara analitik Ide dasar teori ini adalah mereduksi permasalahan

many body tersebut menjadi permasalahan one body yang dipengaruhi oleh medan

rata-rata Semua interaksi yang terjadi diantara sekian banyak partikel diganti

menjadi interaksi efektif yang bekerja pada satu partikel yang disebut medan rata-

rata atau molecular field Teori ini pertama kali diperkenalkan oleh Weiss ketika

membahas peristiwa feromagnetisme dan hingga saat ini terus digunakan secara

luas dalam CMP [20]

Pendekatan mean field pada kristal dapat diilustrasikan pada gambar berikut

Gambar 25 Ilustrasi pendekatan mean field pada kristal [21]

28 Fungsi Green

Fungsi Green (Greenrsquos Function) pertama kali diperkenalkan oleh seorang

matematikawan Inggris George Green pada makalahnya ldquo An Essay on the

Application of Mathematical Analysis to the Theories of Electricity and

Magnetismrdquo pada tahun 1828 [17] Fungsi Green dikenal sebagai metode

19

matematika yang sangat efektif dalam menyelesaikan persamaan diferensial

Operator diferensial direduksi sehingga persamaannya dapat diselesaikan dengan

cara yang lebih mudah [22] Fungsi Green seringkali digunakan dalam

menyelesaikan permasalahan-permasalahan fisika misalnya dalam kasus banyak

benda (many body problem) pada condensed matter physics maupun fenomena

hamburan pada fisika partikel

281 Fungsi Green sebagai Tools Matematika

Tinjau persamaan operator berikut ini

ℒ119906(119909) = 119865(119909) (211)

dimana ℒ adalah operator diferensial linier 119865(119909) merupakan fungsi yang diketahui

fungsi tak homogen dan sering disebut sebagai source term sedangkan fungsi 119906(119909)

merupakan fungsi yang ingin dicari sekaligus menjadi solusi dari persamaan

tersebut

Solusi 119906(119909) terdiri dari solusi komplementer 1199060(119909) dan solusi partikular

119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)

1199060(119909) merupakan solusi pers (211) yang memenuhi syarat berikut

ℒ119906(119909) = 0 (213)

dengan mensubstitusi pers (212) dan (213) ke dalam pers (211) diperoleh

ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)

Definisikan fungsi Green 119866(119909 119909prime) untuk persamaan operator ini sebagai fungsi

yang memenuhi hubungan berikut

ℒ119866(119909 119909prime) = 120575(119909 minus 119909prime)

(215)

dengan 120575(119909 minus 119909prime) merupakan fungsi delta Dirac Dengan sifat fungsi delta Dirac

pada pers (215) solusi partikular dapat diperoleh dengan persamaan berikut

119906119901(119909) = int 119866(119909 119909prime)119865(119909prime)d119909primeinfin

infin

(216)

Secara fisis pers (216) dapat diartikan bahwa fungsi Green 119866(119909 119909prime) menunjukkan

kontribusi source term yang terletak di titik 119909rsquo terhadap solusi partikular di titik 119909

Oleh karena itu fungsi Green seringkali dikenal sebagai respon impuls dari sebuah

sistem

Pers (216) dapat dibuktikan dengan pembuktian terbalik dengan

mensubstitusi pers (216) ke dalam pers (215)

ℒ119906119901(119909) = ℒ [int 119866(119909 119909prime)119865(119909prime)d119909primeinfin

infin

]

= int ℒ119866(119909 119909prime)⏟ 120575(119909minus119909prime)

119865(119909prime)d119909primeinfin

infin

= int 120575(119909 minus 119909prime)119865(119909prime)d119909primeinfin

infin

= 119865(119909)

(217)

21

282 Fungsi Green sebagai Propagator

Salah satu cara untuk menyelesaikan permasalahan pada mekanika kuantum

adalah dengan mengoperasikan fungsi gelombang dengan operator kuantum Cara

lain adalah dengan menggunakan propagator Propagator merupakan fungsi yang

menentukan amplitudo probabilitas sebuah partikel untuk pindah dari suatu titik

spasial pada suatu waktu menuju titik lain pada waktu lain [17] Jika dimensi waktu

dimasukkan ke dalam fungsi Green maka fungsi tersebut tidak hanya bertindak

sebagai respon impuls dari sebuah sistem namun juga dapat menjadi propagator

dari sistem tersebut karena membawa informasi probabilitas sistem dari posisi 119903 prime

pada waktu 119905rsquo ke posisi lain 119903 pada waktu 119905

283 Fungsi Green pada Mekanika Kuantum

Pada mekanika kuantum hubungan fungsi Green untuk satu partikel

[1198660( 120596)] dan persamaan schrodinger untuk Hamiltonian dalam bentuk matriks

[119867( )] dapat ditulis sebagai berikut [23]

1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)

Atau dalam bentuk matriks dapat ditulis menjadi

[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660

119860( 120596)] adalah fungsi Green bare karena sistem

dipandang sebagai sistem non-interacting (tanpa melibatkan suku interaksi)

[119866119877( 120596)] merupakan fungsi Green Retarded sedangkan [119866119860( 120596)] merupakan

fungsi Green Advanced Pada penelitian ini yang digunakan adalah fungsi Green

Retarded untuk mengikuti kaidah kausalitas Untuk waktu 119905 lt 0 nilai 119866119877 akan

bernilai nol [17]

Ketika sistem dipandang sebagai sistem interacting maka ditambahkan

suku interaksi yang direpresentasikan oleh self-energy [Σ] Sesuai dengan

persamaan Dyson [24] maka pers (220) menjadi

[119866119877( 120596)] = [(120596 + 119894120578)[119868] minus [119867119896119894119899( )] minus [sum]]minus1

(222)

dimana (120596 + 119894120578) merupakan domain frekuensi riil dengan 120596 merupakan nilai

frekuensi riil dan 120578 merupakan bilangan positif yang bernilai sangat kecil

(mendekati nol) [119868] merupakan matriks identitas Mengikuti natural unit ħ

bernilai satu [119867119896119894119899( )] menyatakan bagian kinetik hamiltonian dan [Σ] merupakan

self-energy yang mewakili suku interaksi

29 Interaksi-interaksi

Dalam penelitian ini terdapat dua macam interaksi yang diperhitungkan

yaitu interaksi repulsif Hubbard dan interaksi Heisenberg-like

291 Interaksi Repulsif Hubbard

Model Hubbard merupakan model Tight-Binding yang ditambahkan suku

interaksi repulsif Hubbard yaitu interaksi antar elektron pada orbital dan atom

23

yang sama Suku Tight-Binding merupakan bagian kinetik hamiltonian sistem

sedangkan suku Hubbard merupakan bagian potensial hamiltonian sistem Suku

interaksi tersebut dapat dituliskan sebagai berikut [17]

ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)

dengan 119880 merupakan parameter Hubbard sedangkan 119899119894uarr dan 119899119894darr merupakan

bilangan okupasi elektron untuk spin up dan spin down pada orbital i

Melalui pendekatan mean field 119899119894uarr dan 119899119894darr dapat dijabarkan sebagai

berikut

119899119894uarr = lang119899119894uarrrang + (119899119894uarr minus lang119899119894uarrrang)

= lang119899119894uarrrang + 120575119899119894uarr

(224)

119899119894darr = lang119899119894darrrang + (119899119894darr minus lang119899119894darrrang)

= lang119899119894darrrang + 120575119899119894darr

(225)

sehingga 119899119894uarr119899119894darr menjadi

119899119894uarr119899119894darr = (lang119899119894uarrrang + 120575119899119894uarr)(lang119899119894darrrang + 120575119899119894darr)

= lang119899119894uarrranglang119899119894darrrang + lang119899119894uarrrang120575119899119894darr + lang119899119894darrrang120575119899119894uarr + 120575119899119894uarr120575119899119894darr

= lang119899119894uarrranglang119899119894darrrang + lang119899119894uarrrang(119899119894darr minus lang119899119894darrrang) + lang119899119894darrrang(119899119894uarr minus lang119899119894uarrrang)

+120575119899119894uarr120575119899119894darr

= lang119899119894uarrranglang119899119894darrrang + lang119899119894uarrrang119899119894darr minus lang119899119894uarrranglang119899119894darrrang + lang119899119894darrrang119899119894uarr minus lang119899119894darrranglang119899119894uarrrang

+120575119899119894uarr120575119899119894darr

= lang119899119894uarrrang119899119894darr + lang119899119894darrrang119899119894uarr minus lang119899119894darrranglang119899119894uarrrang + 120575119899119894uarr120575119899119894darr

(226)

24

Nilai suku terakhir pada pers (226) dianggap sangat kecil sehingga diperoleh

hubungan berikut

119899119894uarr119899119894darr asymp lang119899119894uarrrang119899119894darr + lang119899119894darrrang119899119894uarr minus lang119899119894darrranglang119899119894uarrrang

(227)

292 Interaksi Heisenberg-like

Model Heisenberg telah dikenal luas untuk menjelaskan interaksi yang

terjadi antara spin orbital dan spin ion [20] Pada interaksi Heisenberg-like kedua

spin yang berinteraksi adalah spin orbital yaitu spin antar orbital-d Suku interaksi

ini dapat dituliskan sebagai berikut

ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)

dengan 119869 merupakan konstanta kopling Hund atau konstansta pertukaran

(exchange) sedangkan 119904 120572 dan 119904 120573 merupakan spin orbital 120572 dan 120573

Hubungan 119904 120572 dan 119904 120573 dapat ditulis sebagai berikut

119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)

dengan penjabaran masing-masing komponen sebagai berikut

119904119909(119910119911) =ℏ

2(119886uarrdagger 119886darr

dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)

Pada penelitian ini dipilih sumbu-z sebagai arah spin

119904119911 =ℏ


dagger) (1 00 minus1

) (119886uarr119886darr) (232)

25

=ℏ

2(119886uarrdagger minus119886darr

dagger) (119886uarr119886darr)

=ℏ

2(119886uarrdagger119886uarr minus 119886darr

dagger119886darr)

Sehingga pers (229) dapat ditulis ulang sebagai berikut

119904120572 119904120573 = (ℏ

2)2

(119886120572uarrdagger 119886120572uarr minus 119886120572darr

dagger 119886120572darr)(119886120573uarrdagger 119886120573uarr minus 119886120573darr

dagger 119886120573darr)

(233)

operator kreasi 119886uarrdagger dan anihilasi 119886uarr dapat ditulis dalam bentuk bilangan okupasi

119886uarrdagger119886uarr = 119899uarr Kemudian dengan menerapkan pendekatan mean field pers (234)

dapat dijabarkan menjadi sebagai berikut

119904120572 119904120573 = (ℏ

2)2

(119899120572uarr minus 119899120572darr)(119899120573uarr minus 119899120573darr)

= (ℏ

2)2

(119899120572uarr119899120573uarr minus 119899120572uarr119899120573darr minus 119899120572darr119899120573uarr + 119899120572darr119899120573darr)

= (ℏ

2)2

[119899120572uarrlang119899120573uarrrang + 119899120573uarrlang119899120572uarrrang minus lang119899120572uarrranglang119899120573uarrrang

minus(119899120572uarrlang119899120573darrrang + 119899120573darrlang119899120572uarrrang minus lang119899120572uarrranglang119899120573darrrang)

minus(119899120572darrlang119899120573uarrrang + 119899120573uarrlang119899120572darrrang minus lang119899120572darrranglang119899120573uarrrang)

+(119899120572darrlang119899120573darrrang + 119899120573darrlang119899120572darrrang minus lang119899120572darrranglang119899120573darrrang)]

= (ℏ

2)2

[119899120573uarrlang119899120572uarrrang minus 119899120573darrlang119899120572uarrrang minus lang119899120572uarrranglang119899120573uarrrang

+119899120573darrlang119899120572darrrang minus 119899120573uarrlang119899120572darrrang + lang119899120572uarrranglang119899120573darrrang

+119899120572uarrlang119899120573uarrrang minus 119899120572darrlang119899120573uarrrang + lang119899120572darrranglang119899120573uarrrang

+119899120572darrlang119899120573darrrang minus 119899120572uarrlang119899120573darrrang minus lang119899120572darrranglang119899120573darrrang]

26

=1

4[(119899120573uarr minus 119899120573darr)lang119899120572uarrrang minus lang119899120572uarrranglang119899120573uarrrang

+(119899120573darr minus 119899120573uarr)lang119899120572darrrang + lang119899120572uarrranglang119899120573darrrang

+(119899120572uarr minus 119899120572darr)lang119899120573uarrrang + lang119899120572darrranglang119899120573uarrrang

+(119899120572darr minus 119899120572uarr)lang119899120573darrrang minus lang119899120572darrranglang119899120573darrrang]

(235)

27

BAB III

METODE PENELITIAN

31 Model Hamiltonian

Hamiltonian sistem pada penelitian ini dapat dimodelkan sebagai berikut

ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)

dengan bagian non-interacting merupakan suku kinetik sistem

ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 =sum119886 dagger[ℋ0( )]119886

(32)

sedangkan bagian interacting merupakan suku-suku interaksi yang terdiri dari

interaksi repulsif Hubbard dan interaksi spin-spin Heisenberg-like

ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)

pada pers (32) 119886 dagger dan 119886119896 merupakan operator kreasi dan anihilasi sedangkan

ℋ0( ) merupakan matriks hamiltonian yang terdiri dari dua matriks dengan spin

yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)

dimana elemen matriksnya merupakan bagian dari pendekatan Tight-Binding

sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28

dengan 120598119894 merupakan energi on-site pada setiap basis orbital 120575119894119895 merupakan delta

kronecker 119905119894119895 merupakan parameter hopping antar orbital i dan j dan 119894119895

merupakan vektor translasi tetangga basis orbital Pada penelitian ini nilai 120598119894 dan

119905119894119895 diperoleh dari perhitungan Density Functional Theory (DFT)

Pada penelitian ini orbital yang dipilih sebagai basis perhitungan tight-

binding adalah orbital valensi sistem yang berjumlah 24 orbital setiap sistemnya

Oleh karena itu matriks [ℋ0( )uarr(darr)] dan [ℋ0( )] masing-masing merupakan

matriks berukuran 24 times 24 dan 48 times 48

Pada pers (33) indeks 120577 dan 120574 masing-masing menunjukkan unit sel dan

atom yang mempunyai orbital d sedangkan 120572 dan 120573 menunjukkan komponen

orbital d Suku pertama merupakan interaksi repulsif Hubbard antar elektron yang

menempati orbital d yang sama pada atom dan unit sel yang sama 119880 merupakan

parameter Hubbard 119899120577120574120572uarr(darr) merupakan bilangan okupasi elektron masing-

masing untuk spin up dan spin down Suku kedua merupakan interaksi antar spin

elektron yang menempati komponen orbital d yang berbeda pada atom dan unit sel

yang sama 119869 merupakan konstanta kopling Hund 119904 120577120574120572(120573) merupakan spin

elektron masing-masing untuk komponen orbital yang berbeda

Orbital yang dijadikan basis state untuk setiap sistem ditunjukkan pada

tabel-tabel berikut

29

Tabel 31 Basis orbital untuk sistem Mn2Sb

|119872119899(1) minus 3119904⟩ |119872119899(1) minus 4119904⟩ |119872119899(1) minus 3119901119909⟩ |119872119899(1) minus 3119901119910⟩


|119872119899(1) minus 31198891199092minus1199102⟩ |119872119899(1) minus 31198891199112⟩ |119872119899(2) minus 3119904⟩ |119872119899(2) minus 4119904⟩


|119872119899(2) minus 3119889119909119911⟩ |119872119899(2) minus 3119889119910119911⟩ |119872119899(2) minus 31198891199092minus1199102⟩ |119872119899(2) minus 31198891199112⟩

|119878119887 minus 5119904⟩ |119878119887 minus 5119901119909⟩ |119878119887 minus 5119901119909⟩ |119878119887 minus 5119901119911⟩

Tabel 32 Basis orbital untuk sistem FeMnSb

|119865119890 minus 3119904⟩ |119865119890 minus 4119904⟩ |119865119890 minus 3119901119909⟩ |119865119890 minus 3119901119910⟩ |119865119890 minus 3119901119911⟩

|119865119890 minus 3119889119909119910⟩ |119865119890 minus 3119889119909119911⟩ |119865119890 minus 3119889119910119911⟩ |119865119890 minus 31198891199092minus1199102⟩ |119865119890 minus 31198891199112⟩




Tabel 33 Basis orbital untuk sistem CoMnSb






Tabel 34 Basis orbital untuk sistem NiMnSb






30

32 Algoritma Mean-Field Theory

Perhitungan dimulai dengan mendefinisikan fungsi Green retarded yang

berbentuk bare dimana bagian interaksinya tidak dikutsertakan

[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)

persamaan diatas hanya mengakomodir hamiltonian tight-binding sistem Bagian

interaksi repulsif Hubbard dan interaksi spin-spin Heisenberg-like akan

direpserentasikan oleh self-energy [sum] Pada pendekatan mean-field self-energy

direduksi sehingga tidak lagi bergantung kepada dan 120596


(37)

fungsi Green [119866119877( 120596)] jika dirata-ratakan terhadap akan menjadi fungsi Green

rata-rata sebagai berikut

[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)

33 Self-Energy Looping

Self-energy [sum] berbentuk matriks berukuran 48 times 48 (sesuai dengan

hamiltonian tight-binding) dan bergantung pada nilai bilangan okupasi elektron

pada orbital d Pada tahap komputasi nilai [sum] diperoleh dengan menebak nilai

bilangan okupasi pada setiap orbital d yang menyebabkan sistem tidak lagi dalam

keadaan setimbang Setelah terjadi proses perhitungan [sum] yang diperoleh dari

perhitungan tersebut akan dibandingkan dengan self-energy tebakan awal Jika

selisih keduanya memenuhi batas toleransi maka sistem telah konvergen sehingga

31

perhitungan selesai Namun jika selisihnya masih di atas batas toleransi maka

perhitungan akan diulang dengan mengkalikan self-energy dengan parameter

mixing 120572 kemudian dijumlahkan dengan self-energy tebakan sebelumnya hasilnya

akan digunakan sebagai self-energy tebakan yang baru Proses ini akan terus

diulang hingga sistem konvergen

[sum]119905119890119887119886119896119886119899 119887119886119903119906 = 120572[sum]119901119890119903ℎ119894119905119906119899119892119886119899 + (1 minus 120572)[sum]119905119890119887119886119896119886119899 119886119908119886119897

(39)

34 Konstanta Interaksi

Sesuai jenis interaksi yang diikutsertakan terdapat dua jenis konstanta

interaksi yang terdapat dalam perhitungan yaitu parameter Hubbard 119880 dan

konstanta kopling Hund 119869 Nilai 119880 dan 119869 merupakan fungsi dari parameter Racah

yaitu tiga buah parameter yang diperkenalkan oleh Giulio Racah untuk menjelaskan

interaksi tolak-menolak antar elektron pada kompleks logam Nilai parameter

Racah A B dan C bergantung pada jenis atom logam beserta keadaan oksidasinya

[25] Parameter Hubbard 119880 atau yang juga sering disebut dengan elemen Coulomb

intra-orbital bernilai sama untuk setiap orbital 3d yaitu sebagai berikut [26]

119880 = 119860 + 4119861 + 3119862

(310)

sedangkan nilai konstanta kopling Hund 119869 atau yang juga sering disebut dengan

konstanta tukar (exchange) inter-orbital bergantung pada elemen orbital yang

berinteraksi Nilai 119869 berdasarkan orbital yang berinteraksi ditampilkan pada tabel

berikut

32

Tabel 35 Nilai konstanta kopling Hund 119869 berdasarkan interaksi antar orbital [26]

Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0

Nilai A pada persamaan (310) dapat diabaikan karena nilainya yang benar-

benar mirip untuk setiap logam [27] Selain itu Racah parameter yang diperoleh

dari data-data eksperimen spektral atom mengikuti teori Tanabe-Sugano-

Kamimura Pada teori ini A diabaikan karena nilainya yang sangat jauh berbeda

dengan nilai B dan C [28]

35 Perhitungan Fisis

Setelah diperoleh nilai self-energy yang konvergen dapat dilakukan

perhitungan densitas keadaan posisi potensial kimia dan nilai momen magnet

sistem

351 Densitas Keadaan

Densitas keadaan atau Density of States (DOS) merupakan banyaknya

keadaan (state) per interval energi dari sistem Jika pada tingkat energi tertentu

didapati nilai DOS yang tinggi artinya terdapat banyak keadaan pada tingkat energi

tersebut Jika pada suatu tingkatan energi DOS bernilai nol artinya tidak ada

keadaan yang memenuhi solusi Hamiltonian sistem pada tingkat energi tersebut

DOS dapat menunjukkan apakah sebuah sistem memiliki celah energi (band gap)

33

atau tidak Dengan demikian dapat diketahui sifat sebuah material apakah

konduktor isolator atau semikonduktor dengan melihat letak potensial kimia relatif

terhadap celah energi pada DOS-nya

DOS sistem dapat diperoleh dengan merata-ratakan state yang

diperbolehkan untuk setiap titik pada unit sel

119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)

dimana 120575 (120596 minus 120598( )) dapat dituliskan dalam bentuk fungsi Lorentz sebagai berikut

120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)

Kita tuliskan kembali fungsi Green retarded tanpa suku interaksi dimana 120598( ) pada

penelitian ini direpresentasikan oleh hamiltonian tight binding [1198670( )] kemudian

merasionalkan penyebutnya

1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1

120596 minus [1198670( )] + 119894120578times120596 minus [1198670( )] + 119894120578

120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782

times 119894minus120578

(120596 minus [1198670( )])2+ 1205782

(313)

terlihat bahwa pers (312) merupakan bagian imajiner dari pers (313) sehingga pers

(312) dapat ditulis kembali sebagai berikut

34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)

substitusi pers (314) ke pers (311) diperoleh

119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)

atau dapat ditulis dalam bentuk fungsi Green

119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)

Pers (316) merupakan DOS untuk bagian non-interacting Untuk bagian

interacting fungsi Green 1198660119877( 120596) diganti dengan fungsi Green yang telah

mengandung self-energy (119866119877( 120596)) Kemudian dengan menggunakan definisi

fungsi Green rata-rata pada pers (38) pers (316) dapat ditulis menjadi

119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)

Untuk fungsi Green dalam bentuk matriks dengan banyak basis state perlu

dilakukan operasi trace sehingga pers (317) dapat ditulis menjadi

119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia

Potensial kimia merupakan besaran statistik yang sangat penting untuk

mengetahui struktur elektronik sebuah sistem Jika letak potensial kimia berada

pada celah energi (band gap) maka sistem tersebut merupakan isolator ataupun

semikonduktor Namun jika terdapat keadaan (state) pada potensial kimia maka

35

sistem tersebut adalah konduktor Elektron pada kristal memenuhi dua aturan dasar

Pertama setiap keadaan (state) hanya bisa diisi oleh satu elektron Kedua elektron

lebih menyukai untuk mengisi tingkat energi terendah yang tersedia Pada

temperatur nol mutlak potensial kimia sama dengan energi fermi yaitu energi pada

orbital terluar yang diisi oleh elektron pada temperatur 0 K [29] Keadaan-keadaan

energi dibawah potensial kimia terisi penuh oleh elektron dan sebaliknya tidak

terdapat elektron pada keadaan-keadaan energi di atas potensial kimia

Integrasi dari DOS adalah jumlah seluruh keadaan (state) Karena elektron

merupakan partikel fermion yang memenuhi fungsi distribusi Fermi-Dirac untuk

memenuhi keadaan yang diizinkan pada sistem DOS perlu dikalikan dengan fungsi

distribusi Fermi-Dirac terlebih dahulu sebelum dilakukannya proses integrasi Nilai

potensial kimia 120583 berhubungan dengan lang119899119891119894119897119897119894119899119892rang yang merupakan jumlah pengisian

elektron pada sistem berdasarkan distribusi fermion lang119899119891119894119897119897119894119899119892rang pada Mn2Sb

FeMnSb CoMnSb dan NiMnSb berturut-turut adalah 35 36 37 dan 38

119871(120583) = lang119899119891119894119897119897119894119899119892rang minus int 119889120596 119863119874119878(120596)119891(120596 120583 119879)infin

minusinfin

(319)

dengan 119891(120596 120583 119879) merupakan fungsi distribusi Fermi-Dirac sebagai berikut

119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)

Potensial kimia 120583 merupakan akar dari fungsi 119871(120583) Jika nilai variabel-

variabel lainnya diketahui maka nilai 120583 dapat dicari Terdapat berbagai metode

pencarian akar secar numerik misalnya metode bagi dua (bisection) metode posisi

36

palsu (false position) dan metode Newton Raphson Metode yang digunakan pada

penelitian ini adalah metode bisection

353 Momen Magnet

Untuk menghitung nilai momen magnet perlu dicari nilai lang119899uarrrang dan lang119899darrrang

yaitu bilangan okupasi elektron untuk spin up dan spin down per unit sel dengan

persamaan berikut

lang119899uarr(darr)rang = int 119889120596 119863119874119878uarr(darr)(120596)119891(120596 120583 119879)infin

minusinfin

(321)

Nilai momen magnet per unit sel merupakan selisih dari lang119899uarrrang dan lang119899darrrang

119898 = (lang119899uarrrang minus lang119899darrrang)120583119861

(322)

36 Teknik Komputasi

Semua pekerjaan komputasi pada penelitian ini dilakukan menggunakan

komputer dengan OS Ubuntu Pencarian parameter Tight-Binding dilakukan

dengan perhitungan Density Fumctional Theory (DFT) melalui package Quantum

Espresso dan Wannier90 Algoritma Mean-Field Theory ditulis dalam bahasa

FORTRAN 90 dan di-compile menggunakan gfortran yang merupakan bagian dari

GNU Compiler Collection (GCC) Digunakan juga Linear Algebra Package

(LAPACK) untuk keperluan operasi invers pada matriks berordo besar Untuk

menghemat waktu komputasi digunakan teknik Message Passing Interface (MPI)

menggunakan openMPI Proses compile dan running program dilakukan di

komputer cluster High Performance Computing (HPC) milik Pusat Penelitian

Informatika (P2I) LIPI

37

37 Diagram Alir

Secara garis besar alur penelitian ini dapat ditunjukkan dari diagram alir

berikut

Gambar 31 Diagram Alir Penelitian

38

BAB IV

HASIL DAN PEMBAHASAN

41 Parameter Input

Penelitian ini menggunakan beberapa parameter input yaitu parameter fisis

parameter numerik dan parameter lingkungan Parameter fisis merupakan

parameter intrinsik yang terdapat pada masing-masing material yang dijadikan

model penelitian yaitu parameter kisi (a) dan total pengisian elektron (119899119891119894119897119897119894119899119892)

untuk setiap sistem serta serta parameter racah B dan C atom X dan Y pada formula

half-Heusler XYZ

Tabel 41 Daftar parameter fisis sistem yang digunakan pada perhitungan

Parameter Fisis Simbol Sistem

Mn2Sb FeMnSb CoMnSb NiMnSb

Parameter kisi a 601 Å 584 Å 582 Å 591 Å

Total pengisian elektron 119899119891119894119897119897119894119899119892 35 36 37 38

Tabel 42 Daftar parameter fisis atom yang digunakan pada perhitungan

Parameter Fisis Simbol Atom

Mn Fe Co Ni

Parameter Racah B B 012 eV 0126 eV 0132 eV 0138 eV

Parameter Racah C C 0552 eV 0595 0635 eV 0676 eV

Sistem kristal half-Heusler adalah kubik sehingga parameter kisi a b dan

c bernilai sama Nilai parameter kisi penelitian ini diperoleh dari Heusler Alloy

Database [30] Total pengisian elektron (119899119891119894119897119897119894119899119892) merupakan total elektron valensi

sistem Pada tabel periodik mangan (Mn) ferum (Fe) kobalt (Co) dan Nikel

merupakan unsur golongan transisi yang terletak pada blok d sehingga elektron

pada sub-kulit d dan sub kulit s terluar merupakan elektron valensi yaitu sub kulit

39

3d dan 4s Pada penelitian ini sub-kulit 3s dan 3p digolongkan ke dalam elektron

valensi karena dianggap mempunyai kontribusi pada pembentukan momen magnet

sistem mengikuti pseudopotensial yang digunakan dalam perhitungan DFT [31]

Unsur antimon (Sb) merupakan unsur golongan utama yang terletak pada blok p

sehingga elektron valensinya adalah elektron pada sub-kulit p dan sub-kulit s

terluar yaitu sub-kulit 5s dan 5p Terakhir nilai parameter Racah B dan C diperoleh

dari penelitian Tanabe dan Sugano [32]

Parameter numerik merupakan parameter-parameter yang digunakan dalam

algoritma mean-field yang meliputi jumlah iterasi maksimum jumlah frekuensi riil

Frekuensi minimum dan maksimum jumlah titik di ruang momentum ( -points)

dan parameter broadening

Tabel 43 Daftar parameter numerik yang digunakan pada perhitungan

Parameter Numerik Simbol Nilai

Jumlah iterasi maksimum 2000

Jumlah frekuensi riil 119873120596 6001

Frekuensi minimum 120596119898119894119899 -100 eV

Frekuensi maksimum 120596119898119886119909 25 eV

Jumlah -points 119873119896 1728

Parameter broadening 120578 005

Jumlah iterasi yang diizinkan pada perhitungan adalah 2000 iterasi Jika

sistem tidak dapat konvergen setelah 2000 iterasi perhitungan dihentikan dan

dianggap tidak dapat mencapai kesetimbangan Pada penelitian ini sistem Mn2Sb

FeMnSb CoMnSb dan NiMnSb masing-masing mencapai status konvergen pada

iterasi ke-24 ke-25 ke-23 dan ke-15 dengan waktu komputasi masing-masing

40

selama 24 menit 44 detik 25 menit 37 detik 23 menit 45 detik dan 16 menit 7

detik

Jumlah frekuensi riil yang akan dimasukkan pada grafik DOS adalah 6001

titik dimulai dari -100 eV hingga 25 eV -points yang digunakan adalah

12times12times12 untuk masing-masing arah sumbu x y dan z sehingga totalnya

berjumlah 1728 titik Terakhir parameter broadening merupakan besaran imajiner

yang berfungsi untuk menghubungkan nilai DOS pada masing-masing titik

frekuensi sehingga menjadi kurva

Parameter terakhir adalah parameter lingkungan Hanya satu parameter

lingkungan yang diatur pada penelitian ini yaitu temperatur Dipilih temperatur

rendah yang sedikit lebih tinggi dari temperatur nol mutlak yaitu 5 K


Interaksi yang diikutsertakan pada penelitian ini adalah interaksi repulsif

Hubbard dan interaksi Heisenberg-like Pada pemodelan terlihat bahwa terdapat

konstanta yang ikut menentukan kuat-lemahnya interaksi tersebut yaitu parameter

Hubbard 119880 dan konstanta kopling Hund 119869 Parameter Hubbard 119880 orbital 3d atom

mangan (Mn) ferum (Fe) kobalt (Co) dan nikel (Ni) masing-masing bernilai 2136

eV 2289 eV 2433 eV dan 258 eV Interaksi repulsif Hubbard merupakan

interaksi intra-orbital sehingga hanya terdapat satu jenis nilai 119880 untuk setiap orbital

3d sedangkan interaksi Heisenberg-like merupakan interaksi inter-orbital sehingga

nilai konstanta kopling Hund 119869 bergantung pada pasangan elemen orbital 3d yang

berinteraksi Nilai 119869 pada atom mangan (Mn) ferum (Fe) kobalt (Co) dan nikel

41

(Ni) untuk interaksi masing-masing elemen orbital 3d ditampilkan pada tabel-tabel

berikut

Tabel 44 konstanta kopling Hund 119869 orbital 3d atom mangan (dalam eV)

Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0

Tabel 45 konstanta kopling Hund 119869 orbital 3d atom ferum (dalam eV)

Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0

Tabel 46 konstanta kopling Hund 119869 orbital 3d atom kobalt (dalam eV)

Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42

Tabel 47 konstanta kopling Hund 119869 orbital 3d atom nikel (dalam eV)

Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan

Pada bagian ini akan ditampilkan densitas keadaan atau Density of States

(DOS) untuk masing-masing sistem Mn2Sb FeMnSb CoMnSb dan NiMnSb

dengan dua kondisi yaitu sistem tanpa interaksi dan sistem yang melibatkan

interaksi Densitas keadaan yang ditampilkan hanyalah dari frekuensi 0 eV ke atas

karena densitas keadaan dibawah frekuensi tersebut bersifat simetri untuk elektron

dengan spin up dan spin down baik untuk sistem tanpa interaksi maupun sistem

dengan interaksi

431 Densitas Keadaan Sistem Tanpa Interaksi

Sistem tanpa interaksi diperoleh dari perhitungan yang hanya melibatkan

hamiltonian tight-binding Sedangkan interaksi repulsif Hubbard dan interaksi

Heisenberg-like dinon-aktifkan Artinya nilai parameter Hubbard 119880 dan konstanta

kopling Hund 119869 bernilai nol Pada gambar 41 ditampilkan perbandingan densitas

keadaan sistem tanpa interaksi antara hasil perhitungan DFT dengan pemodelan

43


perhitungan DFT dengan pemodelan

Pada penelitian ini nilai parameter Tight-Binding diperoleh dari

perhitungan Density Functional Theory (DFT) sehingga meskipun pendekatannya

berbeda densitas keadaan DFT dan densitas keadaan sistem tanpa interaksi yang

henya melibatkan hamiltonian Tight-Binding harusnya sama Pada gambar diatas

jelas terlihat bahwa densitas keadaan hasil pemodelan untuk keempat sistem sangat

baik ketika dibandingkan dengan densitas keadaan hasil perhitungan DFT Artinya

tidak terdapat kesalahan pada algoritma yang telah disusun

44

Gambar 42 Densitas keadaan sistem tanpa interaksi

Pada gambar diatas densitas keadaan untuk spin up dan spin down dipisah

Untuk keempat sistem Mn2Sb FeMnSb CoMnSb dan NiMnSb terlihat bahwa

densitas keadaannya bersifat simetri dengan potensial kimia masing-masing

bernilai 11333 eV 12937 eV 12917 eV dan 12062 eV Pada sistem tanpa

interaksi momen magnetnya bernilai nol karena bilangan okupasi elektron untuk

spin up dan spin down sama

45

432 Densitas Keadaan Sistem dengan Interaksi

Pada bagian ini ditampilkan densitas keadaan sistem dengan interaksi

Disamping hamiltonian tight-binding perhitungan juga mengikutsertakan

hamiltonian Hubbard dan Heisenberg-like

Gambar 43 Densitas keadaan sistem dengan interaksi

Pada gambar diatas terlihat bahwa densitas keadaan spin up dan spin down

keempat sistem tidak lagi simetri Potensial kimianya juga sedikit bergeser Untuk

sistem Mn2Sb 120583 bergeser dari 11333 eV ke 12895 Untuk sistem FeMnSb 120583

bergeser dari 12937 eV ke 14314 Untuk sistem CoMnSb 120583 bergeser dari 12917

46

eV ke 14292 eV Terakhir untuk sistem NiMnSb 120583 bergeser dari 12062 eV ke

13542

Sebuah material dapat diketahui sifatnya apakah isolator semikonduktor

maupun konduktor dengan melihat letak potensial kimianya Pada gambar 43

terlihat bahwa densitas keadaan keempat sistem untuk spin up dan spin down

berbeda Letak potensial kimia pembawa muatan minoritasnya (spin down) berada

pada celah energi (band gap) sedangkan letak potensial kimia pembawa muatan

mayoritasnya (spin up) berada pada pita energi Artinya keempat sistem tersebut

merupakan half-metal Ketika terdapat arus listrik yang mengalir melewati material

half-metal arus tersebut akan terfilter menjadi satu jenis spin saja menjadi arus

yang terpolarisasi

44 Momen Magnet

Pada sistem tanpa interaksi densitas keadaan untuk spin up dan spin down

bersifat simetri sehingga tidak terdapat perbedaan antara lang119899uarrrang dan lang119899darrrang yang

menjadikan momen magnetnya bernilai nol Namun ketika bagian interaksinya

diikutsertakan densitas keadaan sistem tidak lagi simetri sehingga terdapat

terbentuk momen magnet

Nilai momen magnet per unit formula untuk sistem Mn2Sb FeMnSb

CoMnSb dan NiMnSb masing-masing sebesar 091 120583119861 19 120583119861 295 120583119861 dan 399

120583119861 Perbandingan nilai momen magnet hasil pemodelan dan simulasi dengan kurva

aturan Slater-Pauling dapat dilihat pada gambar berikut

47

Gambar 44 Perbandingan nilai momen magnet hasil pemodelan dengan kurva Slater

Pauling

Terlihat jelas bahwa nilai momen magnet hasil pemodelan sangat cocok

dengan kurva Slater-Pauling Hasil ini dapat menjelaskan bagaimana mekanisme

pembentukan momen magnet yang diprediksi oleh aturan Slater-Pauling Momen

magnet tentunya tidak dapat terbentuk dengan sendirinya tanpa adanya interaksi-

interaksi tertentu Momen magnet tersebut terbentuk setidaknya dengan kontribusi

dua jenis interaksi yaitu interaksi repulsif Hubbard dan interaksi antar spin elektron

yang menempati orbital d atau interaksi Heisenberg-like

Momen magnet yang terbentuk berasosiasi dengan konstanta-konstanta

interaksi yang terdapat pada kedua jenis interaksi tersebut yaitu parameter Hubbard

119880 dan konstanta kopling Hund 119869 yang nilainya telah disebutkan pada pembahasan

48

sebelumnya Kedua konstanta ini sangatlah penting untuk menjelaskan bagaimana

nilai momen magnet tersebut diperoleh Seandainya 119880 dan 119869 bernilai nol maka

densitas keadaan elektron spin up dan spin down akan saling simetri sehingga tidak

ada momen magnet yang terbentuk

Sebagai pembanding kami juga melakukan perhitungan momen magnet

untuk nilai 119880 dan 119869 yang berbeda yaitu 01 kali 05 kali dan 14 kali dari nilai 119880

dan 119869 yang merupakan fungsi dari parameter Racah Untuk perhitungan 01 kali dan

05 kali interaksi yang terjadi terlalu lemah sehingga tidak dapat terbentuk momen

magnet yang mengikuti aturan Slater-Pauling maupun hasil eksperimen Kemudian

untuk perhitungan 14 kali nilai momen magnetnya menjadi tidak stabil Hasil ini

menunjukkan bahwa terdapat syarat dibalik keberhasilan aturan Slater-Pauling

dalam memprediksi nilai momen magnet yaitu keberadaan interaksi-interaksi

tertentu dengan nilai konstanta-konstanta tertentu yang merepresentasikan kuat-

lemahnya interaksi tersebut Jika nilai 119880 dan 119869 bernilai sangat kecil atau sangat

besar nilai momen magnet yang terbentuk pun tentunya akan berbeda dengan

aturan Slater-Pauling maupun hasil eksperimen

Jika kita melihat pada penelitian teoritik lain misalnya berdasarkan

perhitungan DFT nilai momen magnet per unit formula untuk sistem Mn2Sb

FeMnSb CoMnSb dan NiMnSb masing-masing sebesar 1 120583119861 2 120583119861 3 120583119861 dan 4

120583119861 [30] Nilai tersebut sama persis dengan aturan Slater-Pauling Nilai momen

magnet per unit formula untuk sistem FeMnSb CoMnSb dan NiMnSb juga

diperoleh melalui metode full-potential screened Korringa-Kohn-Rostoker

(FSKKR) yaitu masing-masing sebesar 198 120583119861 296 120583119861 dan 396 120583119861 [10]

49

Pada tataran eksperimen Mn2Sb FeMnSb dan CoMnSb tidak dapat stabil

terbentuk sebagai half-Heusler dengan struktur C1b [33] Fasa tunggal Mn2Sb hanya

dapat terbentuk secara stabil di atas temperatur 700 degC [34] Pada temperatur kamar

fasa yang terbentuk adalah MnSb dengan menyisakan sedikit fasa Mn2Sb [35]

FeMnSb pun tidak dapat terbentuk secara eksperimen kecuali dengan penambahan

nikel [36] CoMnSb dapat terbentuk secara eksperimen dan diketahui memiliki

momen magnet sebesar 38 120583119861 Namun setelah diteliti lebih lanjut CoMnSb

tidaklah terbentuk sebagai half-Heusler Struktur CoMnSb tersebut merupakan

superstrukur alternatif Co2MnSb dan MnSb dengan grup ruang Fm3m [37]

Berbeda dengan tiga sistem tersebut NiMnSb dapat terbentuk secara stabil sebagai

half-Heusler dengan nilai momen magnet yang tidak jauh berbeda dari teori yaitu

385 120583119861 [38] Fakta tersebut menjadikan NiMnSb sebagai material yang intens

diteliti untuk diaplikasikan sebagai material spintronik

50

BAB V

PENUTUP

51 Kesimpulan

Kesimpulan yang dapat diambil dari penelitian ini adalah sebagai berikut

1 Telah berhasil dibuat algoritma untuk menghitung nilai momen magnet half-

Heusler alloy dengan pendekatan tight-binding dalam kerangka mean-field

theory

2 Nilai momen magnet per unit formula hasil pemodelan untuk sistem Mn2Sb

FeMnSb CoMnSb dan NiMnSb masing-masing sebesar 091 120583119861 19 120583119861 295

120583119861 dan 399 120583119861

3 Momen magnet pada half-Heusler alloy dapat terbentuk setidaknya dengan

kontribusi interaksi repulsif Hubbard dan interaksi Heisenberg-like dengan nilai

konstanta 119880 dan 119869 tertentu yang merupakan fungsi dari parameter Racah

52 Penutup

Saran yang ingin penulis berikan untuk penelitian-penelitian selanjutnya

adalah sebagai berikut

1 Melakukan penelitian yang sama untuk tipe Heusler yang lain yaitu full-

Heusler inverse-Heusler dan quaternary-Heusler

2 Material half-Heusler pada penelitian ini dimodelkan dalam bentuk bulk Untuk

penelitian selanjutnya dapat mencoba bentuk lain seperti thin film ataupun

heterostructure

51

3 Melanjutkan penurunan rumus dan pembuatan algoritma untuk mencari nilai

kelajuan arus spin (spin current)

52

DAFTAR PUSTAKA

[1] Ahafen ldquoHistory Of The Flash Driverdquo 2015 [Online] Available

httpswwwmediafastcomhistory-of-the-flash-drive [Accessed 09-Sep-

2018]

[2] I Kingston Digital ldquo2017 Flash Press Release Kingston Digital Doubles

Capacity for Worldrsquos Largest USB Flash Driverdquo 2017 [Online] Available

httpswwwkingstoncomuscompanypressarticle48472 [Accessed 09-

Sep-2018]

[3] M Jourdan ldquoRevival of Heusler compounds for spintronicsrdquo Biochem

Pharmacol vol 17 no 8 pp 362ndash363 2014

[4] T Graf C Felser and S S P Parkin ldquoProgress in Solid State Chemistry

Simple rules for the understanding of Heusler compoundsrdquo Prog Solid State

Chem vol 39 no 1 pp 1ndash50 2011

[5] C Felser S Parkin and L Mu Magnetic Heusler Compounds no

September 2014

[6] S Skaftouros K Oumlzdoǧan E Şaşioǧlu and I Galanakis ldquoGeneralized

Slater-Pauling rule for the inverse Heusler compoundsrdquo Phys Rev B -

Condens Matter Mater Phys vol 87 no 2 pp 1ndash5 2013

[7] T Gasi et al ldquoIron-based Heusler compounds Fe 2 Y Z  Comparison with

theoretical predictions of the crystal structure and magnetic propertiesrdquo vol

064411 pp 1ndash12 2013

53

[8] Z Bai W D Corporation L Shen G Han and Y P Feng ldquoData Storage 

Review of Heusler Compoundsrdquo no September 2014 2013

[9] Z Wen T Kubota T Yamamoto and K Takanashi ldquoFully epitaxial C 1 b

-type NiMnSb half-Heusler alloy films for current- perpendicular-to-plane

giant magnetoresistance devices with a Ag spacerrdquo Nat Publ Gr no

November pp 1ndash10 2015

[10] C Felser Heusler Alloys Properties Growth Applications Springer 2016

[11] F Wang T F Atilde K Maezawa and K Nishimura ldquoSynthesis and

Characterization of Single Crystal NiMnSbrdquo vol 025502

[12] A Hirohata M Kikuchi N Tezuka and K Inomata ldquoHeusler alloy

semiconductor hybrid structuresrdquo vol 10 pp 93ndash107 2006

[13] T Ryba Z Vargova S Ilkovic M Reiffers J Kravcak and R Gyepes

ldquoMagnetic and Structural Characterization of NiXSb ( X = Mn Cr ) Heusler

Ribbonrdquo vol 131 no 4 pp 857ndash859 2017

[14] A Fox Magnetism and Magnetic Materials by JMD Coey vol 52 2011

[15] J Kuumlbler First principle theory of metallic magnetism vol 127 1984

[16] K Helge ldquoQuantization (First Second)rdquo in Compendium of Quantum

Physics Springer 2009 pp 509ndash510

[17] T Lancaster and B Stephen Quantum field theory for the gifted amateur

Oxford Oxford University Press 2014

54

[18] A T Paxton An Introduction to the Tight Binding Approximation ndash

Implementation by Diagonalisation vol 42 2009

[19] L P Kadanoff ldquoMore is the Same  Phase Transitions and Mean Field

Theoriesrdquo vol 177 pp 777ndash797 2009

[20] K Yoshida Theory of Magnetism Springer-Verlag Berlin Heidelberg 1996

[21] A Georges ldquoElectronic structure of strongly correlated materials with

Dynamical Mean-Field Theory  Challenges and Perspectivesrdquo 2007

[22] G B Arfken Mathematical Methods for Physicists 6th ed Academic Press

2005

[23] F Alexander L and J D Walecka Quantum Theory of Many-Particle

System Dover Publication 2003

[24] J Toulouse ldquoIntroduction to many-body Green-function theoryrdquo pp 1ndash19

2015

[25] B W Pfennig Principles of inorganic chemistry Hoboken New Jersey

Wiley 2015

[26] A M Ole and L F Feiner ldquoFingerprints of spin-orbital physics in cubic

Mott insulators  Magnetic exchange interactions and optical spectral

weightsrdquo pp 1ndash32 2005

[27] E Sarina ldquoTanabe-Sugano Diagramsrdquo 2017 [Online] Available

httpschemlibretextsorgBookshelvesInorganic_ChemistrySupplementa

l_Modules_(Inorganic_Chemistry)Crystal_Field_TheoryTanabe-

55

Sugano_Diagrams

[28] A Bouhelal and J P Albert ldquoIntracenter transitions of transition metal

impurities in IIndashVI semiconductorsrdquo Phys B Condens Matter vol 185 no

1 pp 255ndash258 1993

[29] C Kittel Introduction to solid state physics 5th ed 1976

[30] ldquoHeusler Databaserdquo [Online] Available

httpcspinumneduresourcesheusler_alloyshtml

[31] A D Corso ldquoPseudopotentials periodic table  From H to Purdquo Comput

Mater Sci vol 95 pp 337ndash350 2014

[32] Y Tanabe and S Sugano ldquoOn the Absorption Spectra of Complex Ions IIrdquo

J Phys Soc Japan vol 9 no 5 pp 766ndash779 Sep 1954

[33] T Graf and C Felser ldquoHeusler Compounds at a Glancerdquo in Spintronics

From Materials to Devices Springer 2013

[34] N E Askheim and F Groslashnvold ldquoThe Mn2Sb phase composition and

thermodynamic properties in the range 298 to 1000 Krdquo J Chem

Thermodyn vol 1 no 2 pp 153ndash167 1969

[35] J H Wijngaard C Haas and R A de Groot ldquoFerrimagnetic-

antiferromagnetic phase transition in Mn2minusxCrxSb Electronic structure and

electrical and magnetic propertiesrdquo Phys Rev B vol 45 no 10 pp 5395ndash

5405 Mar 1992

[36] R A de Groot A M van der Kraan and K H J Buschow ldquoFeMnSb A

56

half-metallic ferrimagnetrdquo J Magn Magn Mater vol 61 no 3 pp 330ndash

336 1986

[37] V Ksenofontov et al ldquoStructure and properties of CoMnSb in the context

of half-metallic ferromagnetismrdquo pp 1ndash6 2006

[38] A Szytuła Ž Dimitrijević J Todorović A Kołodziejczyk J Szelag and

A Wanic ldquoAtomic and magnetic structure of the heusler alloys NiMnSb and

CoMnSbrdquo Phys status solidi vol 9 no 1 pp 97ndash103 Jan 1972

57

LAMPIRAN

Lampiran 1 File-file konfigurasi pada perhitungan DFT File Mn2Sbscfin ampCONTROL

calculation = scf

restart_mode = from_scratch

outdir = temp

wf_collect = true

pseudo_dir = homesyaifulDocumentsFINtb-parameter

prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000

occupations = smearing

smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES

Mn1 54938 Mnpbe-spn-rrkjus_psl100UPF


Sb 121760 Sbpbe-n-rrkjus_psl100UPF

ATOMIC_POSITIONS crystal

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58

File Mn2Sbdosin ampDOS

outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015

File Mn2Sbwin num_wann = 24

num_bands = 24

num_iter = 2000

use_ws_distance = true

write_hr = true

wannier_plot = true

wannier_plot_supercell = 1 1 1

write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac

begin unit_cell_cart

-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59

File Mn2Sbpw2wan ampinputpp

outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb

spin_component = none

write_mmn = true

write_amn = true

write_unk = false

File FeMnSbscfin ampCONTROL

calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES

Fe 55845 Fepbe-spn-rrkjus_psl100UPF

Mn 54938 Mnpbe-spn-rrkjus_psl100UPF



60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216

File FeMnSbdosin ampDOS

outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015

File FeMnSbwin num_wann = 24

num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

File FeMnSbpw2wan ampinputpp

outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false

File CoMnSbscfin ampCONTROL

calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES

Co 58933 Copbe-spn-rrkjus_psl100UPF




Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216

File CoMnSbdosin ampDOS

outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015

File CoMnSbwin num_wann = 24

num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints File CoMnSbpw2wan ampinputpp

outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false

File NiMnSbscfin ampCONTROL

calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES

Ni 58693 Nipbe-spn-rrkjus_psl100UPF




Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216

File NiMnSbdosin ampDOS

outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015

File NiMnSbwin num_wann = 24

num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

File NiMnSbpw2wan ampinputpp

outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66

Lampiran 2 Input file perhitungan momen magnet Input file Mn2Sb 121212 NkxNkyNkz

005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling

601D0 Lattice Constant

5D0 Temperature in Kelvin

09D0 alpha

2000 maximum number of iteration

5 tb parameter (0=for 000 1=for 111 3=for 333 and 5=forall)

Mn2Sb output

1D0 1D0 spin1-upspin2-up

0D0 0D0 spin1-dnspin2-dn

110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f Input file FeMnSb 121212 NkxNkyNkz

005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

Input file CoMnSb 121212 NkxNkyNkz

005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

Input file NiMnSb 121212 NkxNkyNkz

005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

ii

LEMBAR PERSETUJUAN PEMBIMBING

PERHITUNGAN MOMEN MAGNET HALF-HEUSLER ALLOY XMnSb

(X= Mn Fe Co DAN Ni) DENGAN PENDEKATAN TIGHT-BINDING

Skripsi

Sebagai Salah Satu Syarat Memperoleh Gelar Sarjana Sains

Oleh


11150970000001

Menyetujui

Pembimbing I

Edi Sanjaya MSi

NIP 197307152002121001

Pembimbing II


NIP 196907041997031002

Mengetahui



NIP 197704162005012008

iii

PENGESAHAN UJIAN







Menyetujui

Penguji I


NIP 196202201990031002

Penguji II


NIP 197511072007011015

Pembimbing I

Edi Sanjaya MSi

NIP 197307152002121001

Pembimbing II


NIP 196907041997031002

Mengetahui



NIP 196904042005012005



NIP 197704162005012008

iv

PERNYATAAN



NIM 11150970000001












NIM 11150970000001

v

ABSTRAK
















120583119861


vi

ABSTRACT
















vii

KATA PENGANTAR











besarnya kepada











viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

iii

PENGESAHAN UJIAN







Menyetujui

Penguji I


NIP 196202201990031002

Penguji II


NIP 197511072007011015

Pembimbing I

Edi Sanjaya MSi

NIP 197307152002121001

Pembimbing II


NIP 196907041997031002

Mengetahui



NIP 196904042005012005



NIP 197704162005012008

iv

PERNYATAAN



NIM 11150970000001












NIM 11150970000001

v

ABSTRAK
















120583119861


vi

ABSTRACT
















vii

KATA PENGANTAR











besarnya kepada











viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

iv

PERNYATAAN



NIM 11150970000001












NIM 11150970000001

v

ABSTRAK
















120583119861


vi

ABSTRACT
















vii

KATA PENGANTAR











besarnya kepada











viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

v

ABSTRAK
















120583119861


vi

ABSTRACT
















vii

KATA PENGANTAR











besarnya kepada











viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

vi

ABSTRACT
















vii

KATA PENGANTAR











besarnya kepada











viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

vii

KATA PENGANTAR











besarnya kepada











viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

viii



penelitian ini



HPC LIPI












bagi penulis


Penulis

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

ix

DAFTAR ISI

halaman

HALAMAN JUDUL i




ABSTRAK v

ABSTRACT vi

KATA PENGANTAR vii

DAFTAR ISI ix

DAFTAR GAMBAR xi

DAFTAR TABEL xii


BAB I PENDAHULUAN 1








21 Heusler Alloy 8


23 Momen Magnet 13





28 Fungsi Green 18





x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

x











353 Momen Magnet 36


37 Diagram Alir 37







44 Momen Magnet 46

BAB V PENUTUP 50

51 Kesimpulan 50

52 Penutup 50

DAFTAR PUSTAKA 52

LAMPIRAN 57

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

xi

DAFTAR GAMBAR

halaman


memungkinkan 9











Slater Pauling 47

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

xii

DAFTAR TABEL

halaman













xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

xiii

DAFTAR LAMPIRAN

halaman



1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

1

BAB I

PENDAHULUAN



















revolusi

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

2
























3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

3
























4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

4





















5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

5






13 Batasan Masalah
















6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

6









berikut

BAB I PENDAHULUAN



BAB II DASAR TEORI










7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

7








8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

8

BAB II

DASAR TEORI

21 Heusler Alloy



















9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

9


memungkinkan [8]





10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

10
















11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

11











12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

12























13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

13

23 Momen Magnet












120583119861 =119890ℏ

2119898119890

(21)










14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

14



[15]




119872119905 = 119873uarr minus 119873darr (22)


tersebut

119885119905 = 119873uarr +119873darr (23)






= 119885119905 minus 2119873darr

(24)




119872119905 = 119885119905 minus 18 (25)


magnetnya menjadi

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

15

119872119905 = 119885119905 minus 24 (26)


119872119905 = 119885119905 minus 28 (27)



















tersebut [17]

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

16






















17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

17






119867 =sum(minus119905119894119895)119894dagger119895

119894119895

(28)





119867 =sum119864 dagger

(29)


119864 = minus120572 minus 119905sum119890119894 119899119899

119899119899

(210)








18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

18









luas dalam CMP [20]



28 Fungsi Green





19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

19









ℒ119906(119909) = 119865(119909) (211)




tersebut


119906119901(119909)

119906(119909) = 1199060(119909) + 119906119901(119909) (212)


ℒ119906(119909) = 0 (213)


ℒ[1199060(119909) + 119906119901(119909)] = 119865(119909)

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

20

ℒ1199060(119909)⏟ 0

+ ℒ119906119901(119909) = 119865(119909)

ℒ119906119901(119909) = 119865(119909)

(214)




(215)




infin

(216)




sistem




infin

]



infin


infin

= 119865(119909)

(217)

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

21















1198660119877( 120596) = lim

120578rarr0+[(120596 + 119894120578) minus [1198670( )]]

minus1

(218)

1198660119860( 120596) = lim

120578rarr0+[(120596 minus 119894120578) minus [1198670( )]]

minus1

(219)


[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1 (220)

[1198660119860( 120596)] =[(120596 minus 119894120578)[119868] minus [1198670( )]]

minus1

(221)

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

22

Dengan [1198660119877( 120596)] dan [1198660






bernilai nol [17]





(222)












23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

23




ℋ119867119906119887119887119886119903119889 = 119880sum119899119894uarr119899119894darr119894

(223)




berikut



(224)



(225)





+120575119899119894uarr120575119899119894darr


+120575119899119894uarr120575119899119894darr


(226)

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

24


hubungan berikut


(227)






ℋ119867119890119894119904119890119899119887119890119903119892minus119897119894119896119890 = minus119869sum119904 120572 119904 120573120572120573

(228)




119904 120572 119904 120573 = 119904119909120572 119904119909120573 + 119904119910120572 119904119910120573 + 119904119911120572 119904119911120573 (229)


119904119909(119910119911) =ℏ


dagger)120590119909(119910119911) (119886uarr119886darr) (230)

120590119909 = (0 11 0

) 120590119910 = (0 minus119894119894 0

) 120590119911 = (1 00 minus1

) (231)


119904119911 =ℏ



) (119886uarr119886darr) (232)

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

25

=ℏ



=ℏ


dagger119886darr)


119904120572 119904120573 = (ℏ

2)2




(233)




119904120572 119904120573 = (ℏ

2)2


= (ℏ

2)2


= (ℏ

2)2





= (ℏ

2)2





26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

26

=1





(235)

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

27

BAB III

METODE PENELITIAN



ℋ = ℋ119899119900119899minus119894119899119905119890119903119886119888119905119894119899119892 +ℋ119894119899119905119890119903119886119888119905119894119899119892 (31)



(32)



ℋ119894119899119905119890119903119886119888119905119894119899119892 = 119880 sum 119899120577120574120572uarr119899120577120574120572darr120577120574120572

minus 119869 sum 119904 120577120574120572 119904 120577120574120573120577120574120572120573

(33)



yang berbeda

ℋ0( ) = [[ℋ0( )uarr] 0

0 [ℋ0( )darr]]

(34)


sebagai berikut

ℋ0 119894119895( ) = 120598119894120575119894119895 +sum(minus119905119894119895)119890minus119894 119894119895

119894119895

(35)

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

28



















tabel-tabel berikut

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

29


























30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

30




[1198660119877( 120596)] = [(120596 + 119894120578)[119868] minus [1198670( )]]

minus1

(36)






(37)



[119866119877 (120596) ] =1

119873sum[119866119877 ( 120596)]

119873

(38)









31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

31







(39)










119880 = 119860 + 4119861 + 3119862

(310)




berikut

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

32


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 3119861 + 119862 3119861 + 119862 119862 4119861 + 119862

119910119911 3119861 + 119862 0 3119861 + 119862 3119861 + 119862 119861 + 119862

119911119909 3119861 + 119862 3119861 + 119862 0 3119861 + 119862 119861 + 119862

1199092 minus 1199102 119862 3119861 + 119862 3119861 + 119862 0 4119861 + 119862

1199112 4119861 + 119862 119861 + 119862 119861 + 119862 4119861 + 119862 0









sistem








33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

33






119863119874119878(120596) =1

119873sum120575 (120596 minus 120598( ))

(311)


120575 (120596 minus 120598( )) =1

120587lim120578rarr0+

120578

(120596 minus 120598( ))2

+ 1205782

(312)




1198660119877( 120596) = lim

120578rarr0+

1

120596 minus [1198670( )] + 119894120578

=1


120596 minus [1198670( )] + 119894120578

=120596 minus [1198670( )]

(120596 minus [1198670( )])2+ 1205782


(120596 minus [1198670( )])2+ 1205782

(313)



34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

34

120575 (120596 minus 120598( )) = minus1

120587lim120578rarr0+

Im(1

120596 minus [1198670( )] + 119894120578)

(314)


119863119874119878(120596) = minus1

120587

1

119873sum lim

120578rarr0+Im (

1

120596 minus [1198670( )] + 119894120578)

(315)


119863119874119878(120596) = minus1

120587

1

119873 Imsum1198660

119877( 120596)

(316)





119863119874119878(120596) = minus1

120587Im 119866119877 (120596) (317)



119863119874119878(120596) = minus1

120587Im Tr [119866119877 (120596) ]

(318)

352 Potensial Kimia





35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

35
















minusinfin

(319)


119891(120596 120583 119879) =1

ℏ120596 minus 120583119896119879

+ 1

(320)




36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

36



353 Momen Magnet



persamaan berikut


minusinfin

(321)



(322)

36 Teknik Komputasi












37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

37

37 Diagram Alir


berikut


38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

38

BAB IV


41 Parameter Input






half-Heusler XYZ








Mn Fe Co Ni









39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

39


















Jumlah -points 119873119896 1728







40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

40


detik





















41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

41


berikut


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0912 0912 0552 1032

119910119911 0912 0 0912 0912 0672

119911119909 0912 0912 0 0912 0672

1199092 minus 1199102 0552 0912 0912 0 1032

1199112 1032 0672 0672 1032 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 0973 0973 0595 1099

119910119911 0973 0 0973 0973 0721

119911119909 0973 0973 0 0973 0721

1199092 minus 1199102 0595 0973 0973 0 1099

1199112 1099 0721 0721 1099 0


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 1031 1031 0635 1163

119910119911 1031 0 1031 1031 0767

119911119909 1031 1031 0 1031 0767

1199092 minus 1199102 0635 1031 1031 0 1163

1199112 1163 0767 0767 1163 0

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

42


Orbital 3d 119909119910 119910119911 119911119909 1199092 minus 1199102 1199112

119909119910 0 109 109 0676 1228

119910119911 109 0 109 109 0814

119911119909 109 109 0 109 0814

1199092 minus 1199102 0676 109 109 0 1228

1199112 1228 0814 0814 1228 0

43 Densitas Keadaan







dengan interaksi







43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

43










44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

44








45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

45










46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

46


13542









yang terpolarisasi

44 Momen Magnet










47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

47


Pauling











48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

48
























49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

49














50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

50

BAB V

PENUTUP

51 Kesimpulan




theory



120583119861 dan 399 120583119861




52 Penutup







heterostructure

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

51



52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

52

DAFTAR PUSTAKA



2018]




Sep-2018]







September 2014






064411 pp 1ndash12 2013

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

53





















54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

54









2005




2015


Wiley 2015







55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

55

Sugano_Diagrams



1 pp 255ndash258 1993
















5405 Mar 1992


56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

56


336 1986






57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

57

LAMPIRAN


calculation = scf


outdir = temp

wf_collect = true


prefix = Mn2Sb

ampSYSTEM

ibrav = 2

A = 601

B = 601

C = 601

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

K_POINTS crystal

216

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

58


outdir = temp

prefix = Mn2Sb

fildos = Mn2Sbdos

Emin = -80

Emax = 25

Degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Mn1 000 000 000

Mn2 025 025 025

Sb 075 075 075

end atoms_frac


-3005 0000 3005

0000 3005 3005

-3005 3005 0000

end unit_cell_cart

begin projections

Mn1l=0r=3

Mn1l=1r=3

Mn1l=0r=4

Mn1l=2mr=53241r=3

Mn2l=0r=3

Mn2l=1r=3

Mn2l=0r=4

Mn2l=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

59


outdir = temp

prefix = Mn2Sb

seedname = Mn2Sb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = FeMnSb

ampSYSTEM

ibrav = 2

A = 584

B = 584

C = 584

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

60

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = FeMnSb

fildos = FeMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Fe 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-292 000 292

000 292 292

-292 292 000

end unit_cell_cart

begin projections

Fel=0r=3

Fel=1r=3

Fel=0r=4

Fel=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

61

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = FeMnSb

seedname = FeMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = CoMnSb

ampSYSTEM

ibrav = 2

A = 582

B = 582

C = 582

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

62

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Co 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = CoMnSb

fildos = CoMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Co 000 000 000

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-291 000 291

000 291 291

-291 291 000

end unit_cell_cart

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

63

begin projections

Col=0r=3

Col=1r=3

Col=0r=4

Col=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6


outdir = temp

prefix = CoMnSb

seedname = CoMnSb


write_mmn = true

write_amn = true

write_unk = false


calculation = scf


outdir = temp

wf_collect = true


prefix = NiMnSb

ampSYSTEM

ibrav = 2

A = 591

B = 591

C = 591

cosAC = 0

cosBC = 0

cosAC = 0

nat = 3

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

64

ntyp = 3

ecutwfc = 300

ecutrho = 3000


smearing = mv

degauss = 0005

nbnd = 24

ampELECTRONS

mixing_beta = 05

conv_thr = 10d-6

ATOMIC_SPECIES





Ni 000 000 000

Mn 025 025 025

Sb 075 075 075

K_POINTS crystal

216


outdir = temp

prefix = NiMnSb

fildos = NiMnSbdos

Emin = -80

Emax = 25

degauss = 0015


num_bands = 24

num_iter = 2000


write_hr = true

wannier_plot = true


write_tb = true

begin atoms_frac

Ni 000 000 000

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

65

Mn 025 025 025

Sb 075 075 075

end atoms_frac


-2955 000 2955

000 2955 2955

-2955 2955 000

end unit_cell_cart

begin projections

Nil=0r=3

Nil=1r=3

Nil=0r=4

Nil=2mr=53241r=3

Mnl=0r=3

Mnl=1r=3

Mnl=0r=4

Mnl=2mr=53241r=3

Sbl=0r=5

Sbl=1r=5

end projections

mp_grid 6 6 6

begin kpoints


outdir = temp

prefix = NiMnSb

seedname = NiMnSb


write_mmn = true

write_amn = true

write_unk = false

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

66


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

012d0 rBX

0552d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

35D0 nfilling



09D0 alpha



Mn2Sb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0126d0 rBX

0595d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

36D0 nfilling



09D0 alpha



67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

67

FeMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0132d0 rBX

0635d0 rCX

0d0 rAY

012d0 rBY

0552d0 rCY

37D0 nfilling



09D0 alpha



CoMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f


005D0 ETA

6001 Nw

1D-4 tolerance

-100D025D0 wminwmax

48 nbasis

0d0 rAX

0138d0 rBX

0676d0 rCX

0d0 rAY

012d0 rBY

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

68

0552d0 rCY

38D0 nfilling



09D0 alpha



NiMnSb output



110 nX_inX_f

1120 nY_inY_f

2124 nZ_inZ_f

610 Xd_iXd_f

1620 Yd_iYd_f

69

PERHITUNGAN MOMEN MAGNET HALF-HEUSLER ALLOY XMnSb...

Documents

Transcript of PERHITUNGAN MOMEN MAGNET HALF-HEUSLER ALLOY XMnSb...