期刊論文
| 學年 | 93 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2004-12-01 |
| 作品名稱 | Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials |
| 作品名稱（其他語言） | |
| 著者 | Lee, Ming-Hsien; Yang, Chou-Hsun; Jan, Jeng-Huei |
| 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) 70(23), 235110(11pages) |
| 摘要 | Through three case studies, plane wave pseudopotential density functional theory calculations are performed to investigate the mechanism of second harmonic generation (SHG) of the nonlinear optical materials. We want to know how SHG coefficients are affected by: (1) anion substitution in AgGa(SxSe1-x)2 ; (2) the isomeric effect in push-pull benzenes; and (3) the length of π -conjugate chain in push-pull polyenes. A sum-over-states type formalism is used for the evaluation of static SHG coefficients. Orbital contribution to the β or χ(2) can be decomposed on a (energy) level-by-level basis by partially summing only two out of all three band indices. Through such process that we proposed, the dominant orbitals that give major contribution to a SHG process can then be identified and analyzed. These so-called “band-resolved” plots of SHG coefficient are sensitive to the variation of structure and configuration of the materials, and can thus be used to study the detailed mechanism of SHG processes in crystals and molecules. |
| 關鍵字 | anion; benzene derivative; gallium; selenium; silicon; silver; chemical structure; complex formation; crystal; density functional theory;mathematical analysis;molecule;substitution reaction |
| 語言 | en |
| ISSN | 1098-0121 1550-235X |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 是 |
| 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/987654321/27803 ) |