Title

First-principles study of sliding ferroelectricity in cellulose nanocrystals and other two-dimensional materials

DGIST Authors

Minki Lee ; Joongoo Kang ; Youngwook Kim

Advisor

강준구

Co-Advisor(s)

Youngwook Kim

Issued Date

2024

Awarded Date

2024-02-01

Citation

Minki Lee. (2024). First-principles study of sliding ferroelectricity in cellulose nanocrystals and other two-dimensional materials. doi: 10.22677/THESIS.200000723916

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

DOI

10.22677/THESIS.200000723916

Degree

Master

Department

Department of Physics and Chemistry

Publisher

DGIST

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