期刊論文
| 學年 | 113 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2025-06-03 |
| 作品名稱 | A3Sc(PO4)2 (A = Li, Na): rare earth cations effectively regulate phosphate structures for enhanced birefringence |
| 作品名稱（其他語言） | |
| 著者 | Hongheng Chen; Xudong Leng; Mei Hu; Yibo Han; Haiming Duan; Qun Jing; Zhaohui Chen; Ming-Hsien Lee |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Dalton Transactions 54(24), p.9778-9787 |
| 摘要 | Phosphates possessing a rich variety of structural types and intriguing properties are widely used in fields such as ionic conductors, phosphors, and nonlinear optical materials. In this paper, two novel rare earth phosphates, A3Sc(PO4)2 (A = Li, Na), were successfully predicted using the artificial bee colony (ABC) algorithm along with ab initio total-energy calculations. The results of electronic structure and optical property calculations indicate that A3Sc(PO4)2 (A = Li, Na) not only retains the advantage of the large bandgap (Eg) of phosphates but also ameliorates the defects of the smaller birefringence (Δn) of phosphates (Li3Sc(PO4)2: Eg = 6.077 eV and Δn = 0.046@1064 nm; Na3Sc(PO4)2: Eg = 5.085 eV and Δn = 0.058@1064 nm). The real-space atom-cutting (RSAC) results show that the birefringence of A3Sc(PO4)2 (A = Li, Na) is mainly derived from the ScO6 group. This study enriches the variety of rare earth phosphates and confirms that the introduction of rare earth cations is an effective strategy for obtaining phosphates with a balance of a large bandgap and suitable birefringence. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 1477-9234; 1477-9226 |
| 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 | GBR |
| 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/987654321/129537 ) |