Title

First-principles study of the gate-tunable magnetism in 2D CrI3

DGIST Authors

Khoirunnisa, Humaira

Advisor

강준구

Co-Advisor(s)

Yun Hee Jang

Issued Date

2020

Awarded Date

2020-02

Citation

Humaira Khoirunnisa. (2020). First-principles study of the gate-tunable magnetism in 2D CrI3. doi: 10.22677/Theses.200000283263

Type

Thesis

Description

chromium triiodide, two-dimensional materials, gate-tunable magnetism

Table Of Contents

Abstract i
List of Contents ii
List of Tables iv
List of Figures v
1. Introduction 1
1.1 2D Magnetism 1
1.2 CrI3 crystal structure 3
1.3 Magnetism in monolayer CrI3 4
1.4 Magnetism in bilayer CrI3 6
1.5 Gating-tunable magnetism in 2D CrI3 7
2. Model and Calculation Method 9
2.1 Density Functional Theory 9
2.1.1 Many-body problem 9
2.1.2 Hartree-Fock approximation 11
2.1.2.1 Independent electron approximation 11
2.1.2.2 Hartree approximation 12
2.1.2.3 Hartree-Fock approximation 14
2.1.2.4 Hohenberg-Kohn theorem 15
2.1.3 Kohn-Sham equation 15
2.1.4 DFT Algorithm 17
2.2 System Model 18
2.2.1 Pristine structure 18
2.2.2 Graphene-CrI3 structure 19
2.2.3 Calculation method 21
2.2.4 Choice of k-point mesh 25
3. Result and Discussion 27
3.1 Monolayer CrI3 27
3.1.1 Pristine monolayer CrI3 27
3.1.2 Graphene-monolayer CrI3 39
3.2 Bilayer CrI3 41
3.2.1 Pristine bilayer CrI3 41
3.2.2 Graphene-bilayer CrI3 42
4. Summary and Conclusion 44
References 45
Korean Summary 48
Acknowledgement 49

URI

http://dgist.dcollection.net/common/orgView/200000283263
http://hdl.handle.net/20.500.11750/11984

DOI

10.22677/Theses.200000283263

Degree

Master

Department

Emerging Materials Science

Publisher

DGIST

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