Issue 7, 2020, Issue in Progress
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RSC Advances

Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation†

Pengyun Jin,a   Xuerui Shi,a   Xiuhua Cui, ORCID logo *a   Yi Jiang,a   Qun Jing, ORCID logo a   Ming-Hsien Lee,b   Mengqiu Long, ORCID logo ac   Haibin Caod  and  Hanqin Ding*a  

* Corresponding authors

a Institute of Low-dimensional Quantum Materials and Devices, School of Physical Science and Technology, Xinjiang University, 666 Shengli Road, Urumqi 830046, China
E-mail: xjcxh0991@xju.edu.cn, dinghq@xju.edu.cn

b Department of Physics, Tamkang University, New Taipei City 25137, Taiwan

c Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, Central South University, Changsha 410083, China

d Department of Physics, College of Sciences, Shihezi University, Shihezi 832000, China

Abstract

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.

Graphical abstract: Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

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Article information

DOI
https://doi.org/10.1039/C9RA10653G
Article type
Paper
Submitted
18 Dec 2019
Accepted
08 Jan 2020
First published
24 Jan 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 4087-4094

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Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

P. Jin, X. Shi, X. Cui, Y. Jiang, Q. Jing, M. Lee, M. Long, H. Cao and H. Ding, RSC Adv., 2020, 10, 4087 DOI: 10.1039/C9RA10653G

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