Tellurium-oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation
學年 108
學期 1
出版（發表）日期 2020-01-24
作品名稱 Tellurium-oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation
作品名稱（其他語言）
著者 Pengyun Jin; Xuerui Shi; Xiuhua Cui; Yi Jiang; Qun Jing; Ming-Hsien Lee; Mengqiu Long; Haibin Caod; Hanqin Ding*
單位
出版者
著錄名稱、卷期、頁數 RSC Advances 10(7), p.4078-4094
摘要 Phosphates possess a relatively large UV/DUV cutoff edge, but these compounds usually have very small birefringence. Recently the Te2P2O9 crystal was synthesized and its birefringence was reported to be as large as 0.106 at 1013.98 nm. Herein, we investigated the electronic structure and optical properties of Te2P2O9 using the first-principles method. The obtained results are in good agreement with the experimental values. The Born effective charges and SHG density of Te2P2O9 show that the contribution to the birefringence and SHG response mainly originates from the TeO5 group. The electronic structures and optical response of Ba2TeO(PO4)2 and Te3O3(PO4)2 were also investigated for comparison. The results show that these two tellurium phosphates also possess a large birefringence similar to Te2P2O9. Also, the birefringence originates from the TeOx polyhedrons, which was confirmed by the real-space atom-cutting results and distortion indices.
關鍵字
語言 en
ISSN 2046-2069
期刊性質 國外
收錄於 SCI
產學合作
通訊作者 Hanqin Ding*
審稿制度 是
國別 GBR
公開徵稿
出版型式 ,電子版,紙本
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