Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.advisor | 강준구 | - |
| dc.contributor.author | Minki Lee | - |
| dc.date.accessioned | 2024-02-29T21:02:39Z | - |
| dc.date.available | 2024-02-29T21:02:39Z | - |
| dc.date.issued | 2024 | - |
| dc.identifier.uri | http://hdl.handle.net/20.500.11750/48118 | - |
| dc.identifier.uri | http://dgist.dcollection.net/common/orgView/200000723916 | - |
| dc.description | sliding ferroelectricity;symmetry;cellulose nanocrystals;density functional theory | - |
| dc.description.tableofcontents | 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 |
- |
| dc.format.extent | 56 | - |
| dc.language | eng | - |
| dc.publisher | DGIST | - |
| dc.title | First-principles study of sliding ferroelectricity in cellulose nanocrystals and other two-dimensional materials | - |
| dc.type | Thesis | - |
| dc.identifier.doi | 10.22677/THESIS.200000723916 | - |
| dc.description.degree | Master | - |
| dc.contributor.department | Department of Physics and Chemistry | - |
| dc.contributor.coadvisor | Youngwook Kim | - |
| dc.date.awarded | 2024-02-01 | - |
| dc.publisher.location | Daegu | - |
| dc.description.database | dCollection | - |
| dc.citation | XT.MM이38 202402 | - |
| dc.date.accepted | 2024-01-30 | - |
| dc.contributor.alternativeDepartment | 화학물리학과 | - |
| dc.subject.keyword | sliding ferroelectricity | - |
| dc.subject.keyword | symmetry | - |
| dc.subject.keyword | cellulose nanocrystals | - |
| dc.subject.keyword | density functional theory | - |
| dc.contributor.affiliatedAuthor | Minki Lee | - |
| dc.contributor.affiliatedAuthor | Joongoo Kang | - |
| dc.contributor.affiliatedAuthor | Youngwook Kim | - |
| dc.contributor.alternativeName | 이민기 | - |
| dc.contributor.alternativeName | Joongoo Kang | - |
| dc.contributor.alternativeName | 김영욱 | - |
| dc.rights.embargoReleaseDate | 2026-02-28 | - |
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