期刊論文
| 學年 | 88 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 1999-11-01 |
| 作品名稱 | Mechanism for linear and nonlinear optical effects in β−BaB2O4 crystals |
| 作品名稱（其他語言） | |
| 著者 | Lin, Jiao; Lee, Ming-hsien; Liu, Zhi-ping; Chen, Chuangtian; Pickard, C. J. |
| 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 and Materials Physics) 60(19), pp.13380-13389 |
| 摘要 | Electronic structure calculations of beta-BaB2O4 from first principles are performed based on a plane-wave pseudopotential method, and the linear optical properties are then obtained. The static second-harmonic generation (SHG) coefficients are calculated at the independent-particle level with a formalism originally given by Aversa and Sipe [Phys. Rev. B 52, 14 636 (1995)] and later rearranged by Rashkeev et al. [Phys. Rev. B 57, 3905 (1998)] to explicitly show Kleinman's symmetry. The formalism is improved to be more efficient in reducing the k points necessary for convergence. A real-space atom-cutting method is suggested to analyze the respective contributions of various transitions among ions and ion groups to optical response. The contribution of the cation Ba to SHG effects is found to be not important but non-negligible, while its contribution to birefringence is negligible. |
| 關鍵字 | INITIO TOTAL-ENERGY; 2ND-HARMONIC GENERATION; ELECTRONIC-STRUCTURE; FIRST-PRINCIPLES; SEMICONDUCTORS; PSEUDOPOTENTIALS; LIB3O5; SUSCEPTIBILITY; BAB2O4; COEFFICIENTS |
| 語言 | en |
| ISSN | 1098-0121 |
| 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 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27780 ) |