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

Department of Physics and Chemistry Theses Master

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

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