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Computational Methods for the Discovery and Characterization of Two-Dimensional Materials
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Computational Methods for the Discovery and Characterization of Two-Dimensional Materials. |
| 개인저자 | Ashton, Michael. |
| 단체저자명 | University of Florida. Materials Science and Engineering. |
| 발행사항 | [S.l.]: University of Florida., 2017. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2017. |
| 형태사항 | 116 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-11B(E). Dissertation Abstract International |
| ISBN | 9780438120266 |
| 학위논문주기 | Thesis (Ph.D.)--University of Florida, 2017. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-11(E), Section: B.
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| 요약 | Computational methods centered around density-functional theory (DFT) calculations are performed to discover and characterize a large number of two-dimensional (2D) materials. The first class of 2D materials discussed are the transition metal ca |
| 요약 | Next, a topology-scaling algorithm is used to identify layered bulk materials in the Materials Project online database. More than 800 layered materials were identified by the algorithm, and calculations are performed to determine the energy requ |
| 요약 | A few of the materials identified by the topology-scaling algorithm are then investigated in detail. A family of binary group IV-V 2D materials based on SiP, which was found by the algorithm, have two nearly degenerate polymorphs with significan |
| 요약 | Another group of materials identified in the search are the iron dihalides, which are half-metallic. The magnetic structure of these materials is investigated in detail, revealing that they are xy magnets with Berezinki-Kosterlitz-Thouless trans |
| 일반주제명 | Materials science. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
