期刊論文
| 學年 | 114 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2025-10-01 |
| 作品名稱 | A new strategy of getting accurate refractive index dispersion curves using first-principles sum-over-states method jointed by density functional perturbation theory |
| 作品名稱（其他語言） | |
| 著者 | Yu-Ju Hsieh; Ming-Hsien Lee |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Computational Condensed Matter 44, e01066 |
| 摘要 | This paper introduces a new method for obtaining refractive index dispersion curves: the joint method of density-functional perturbation theory and first-principles sum-over-states. Since the refractive index dispersion curves and birefringence of LiNbO3, LiGaSe2 and BPO4 materials computed by the first-principles sum-over-states method have some deviations, the density-functional perturbation theory method is introduced. However, the density-functional perturbation theory method can only obtain the refractive index at the optical frequency, so the first-principles sum-over-states combined with the density-functional perturbation theory method can be used to obtain the accurate refractive index dispersion curve. To further investigate the effect of parameters on the refractive index and birefringence, the different functionals, different cutoff energies, different k-points, ionic contributions and fixed symmetry are introduced for LiNbO3, LiGaSe2 and BPO4 materials. The results show that symmetry-fixed nature of sum-over-states method is an important factor affecting the accuracy of the calculated birefringence. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 2352-2143 |
| 期刊性質 | 國外 |
| 收錄於 | ESCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | ,電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/129541 ) |