First-principles study of sliding ferroelectricity in cellulose nanocrystals and other two-dimensional materials
- Title
- First-principles study of sliding ferroelectricity in cellulose nanocrystals and other two-dimensional materials
- Author(s)
- Minki Lee
- DGIST Authors
- Minki Lee ; Joongoo Kang ; Youngwook Kim
- Advisor
- 강준구
- Co-Advisor(s)
- Youngwook Kim
- Issued Date
- 2024
- Awarded Date
- 2024-02-01
- Type
- Thesis
- Description
- sliding ferroelectricity;symmetry;cellulose nanocrystals;density functional theory
- Table Of Contents
-
List of Contents
Abstract i
List of contents ii
List of tables · iv
List of figures · v
Ⅰ. Introduction · 1
1.1 Ferroelectricity · 1
1.1.1 Two-dimensional ferroelectricity 2
1.1.2 Sliding ferroelectricity 2
1.1.3 Dipole locking 3
1.2 Cellulose nanocrystals 3
1.2.1 Structure of cellulose nanocrystals 4
Ⅱ. Theoretical framework · 6
2.1 Density functional theory · 6
2.1.1 Many-body Schrödinger equation · 6
2.1.2 Mean-field approximation · 8
2.1.3 Hartree-Fock approximation 10
2.1.4 Kohn-Sham equation 11
2.1.5 modern DFT algorithm 13
2.2 Nudged elastic band method 14
2.3 Modern theory of polarization 14
2.4 Symmetry operator 16
2.5 Computational detail · 20
Ⅲ. Result and Discussion: Symmetry · 24
3.1 Representation matrix of operator · 24
3.2 Symmetry in sliding ferroelectricity 29
3.2.1 𝑆− operator · 30
3.2.2 𝑆+ operator · 37
Ⅳ. Result and Discussion: Examples of sliding ferroelectrics · 42
4.1 Hexagonal boron nitride 42
4.2 3R-TMDs materials 43
4.3 cellulose vdW bilayer 45
4.3.1 Cellulose vdW slab · 48
4.3.2 Cellulose CNC slab · 49
Ⅴ. Summary · 51
Reference · 54
Korean summary · 56
- URI
-
http://hdl.handle.net/20.500.11750/48118
http://dgist.dcollection.net/common/orgView/200000723916
- Degree
- Master
- Department
- Department of Physics and Chemistry
- Publisher
- DGIST
- Related Researcher
-
-
Kang, Joongoo
- Research Interests Computational Materials Science ＆ Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
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- Files in This Item:
-
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- Appears in Collections:
- Department of Physics and Chemistry Theses Master
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