期刊論文
| 學年 | 85 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 1996-11-01 |
| 作品名稱 | First-principles study of a tilt grain-boundary in rutile |
| 作品名稱（其他語言） | |
| 著者 | Dawson, I.; Bristowe, P. D.; Lee, M.-H.; Payne, M. C.; Segall, M. D.; White, J. A. |
| 單位 | 淡江大學物理學系 |
| 出版者 | College Park: American Physical Society |
| 著錄名稱、卷期、頁數 | Physical Review B (Condensed Matter) 54(19), pp.13727-13733 |
| 摘要 | The atomic and electronic structure of a tilt grain boundary in rutile TiO2 has been calculated in an ab initio manner. The method employs a plane-wave basis set and optimized pseudopotentials and is carried out within the local-density approximation of density-functional theory. The study focuses on the structure and energy of the ∑=15 36.9° (210)[001] tilt boundary, which is relaxed to equilibrium using a conjugate gradients iterative minimization technique. The calculations confirm the stability of a proposed atomic model for the boundary and provide some insight into its electronic structure. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 1095-3795 0163-1829 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | 紙本 電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27769 ) |