期刊論文
| 學年 | 83 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 1995-01-01 |
| 作品名稱 | Ab-Initio Total-Energy Pseudopotential Calculations For Polymorphic B2O3 Crystals |
| 作品名稱（其他語言） | |
| 著者 | Takada, Akira; Catlow, C. R. A.; Lin, J. S.; Price, G.D.; Lee, Ming-hsein; Milman, V.; Payne, M.C. |
| 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) 51(3), pp.1447-1455 |
| 摘要 | We use ab initio pseudopotential electronic-structure methods to describe successfully both the detailed static structures and the structural transformation in B2O3 crystals. Employing a reduced cell volume, with full relaxation of all internal coordinates, our calculations model the structural transformation from the polymorph containing the BO3 triangular unit into that containing the BO4 tetrahedral unit. In order to interpret the mechanism, individual energy contributions to the total energy are analyzed. |
| 關鍵字 | Molecular-Dynamics;Brillouin-Zone;Special Points |
| 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 | 電子版 紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/72635 ) |