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

Title
First-principles study of the gate-tunable magnetism in 2D CrI3
Authors
Humaira Khoirunnisa
DGIST Authors
Khoirunnisa, Humaira
Advisor(s)
강준구
Co-Advisor(s)
Yun Hee Jang
Issue Date
2020
Available Date
2020-06-23
Degree Date
2020-02
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
University
DGIST
Files:
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Collection:
Department of Emerging Materials ScienceThesesMaster


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