期刊論文
| 學年 | 114 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2025-11-01 |
| 作品名稱 | The Layered Structure-Induced Enhanced Birefringence of LiMgPO4: A First-Principles Investigation |
| 作品名稱（其他語言） | |
| 著者 | Daorina Hu; Xu Ji; Mei Hu; Hongheng Chen; Xiuhua Cui; Ming-Hsien Lee |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Physica Status Solidi (B): Basic Research 262(11), 2500129 |
| 摘要 | Phosphates are thought to be good candidates as ultraviolet/deep ultraviolet optical materials due to their large bandgap and excellent optical properties. Through first-principles screening of a series of alkali/alkaline earth metal phosphates containing isolated PO4 tetrahedra, LiMgPO4 is identified as a promising candidate. It exhibits not only a wide bandgap (7.478 eV) but also a moderate birefringence of 0.045 at 1064 nm. Notably, this birefringence is approximately five times that of Pb5(PO4)3Cl, which contains Pb2+ cations with lone-pair electrons. The structural analysis shows that LiMgPO4 has a unique LiPO-layered structure. In addition, electronic structure analysis, including band structure, real-space atom-cutting (RSAC) method, and Born effective charge analysis, also confirm the role of LiPO layers in enhancing optical properties. In a word, this layered structure not only promotes bandgap broadening but is also considered the primary contributor to its enhanced birefringence. |
| 關鍵字 | birefringences; born effective charges; first-principles calculations; phosphates |
| 語言 | en |
| ISSN | 1521-3951; 0370-1972 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | DEU |
| 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/987654321/129538 ) |