First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials
Bian, Q (Bian, Qiang); Yang, ZH (Yang, Zhihua); Dong, LY (Dong, Lingyun); Pan, SL (Pan, Shilie); Zhang, H (Zhang, Hui); Wu, HP (Wu, Hongping); Yu, HW (Yu, Hongwei); Zhao, WW (Zhao, Wenwu); Jing, Q (Jing, Qun); Yang, ZH
2014
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume118Issue:44Pages:25651-25657
Abstract

Prediction of the birefringence values of borate is very essential for developing new optical materials in UV range. In this paper, the birefringence values of five lead borates, Pb8B9O21F, PbBiBO4, Pb3BO4F, Pb6B3O10Cl, and Pb2BO3F with network B-O structure or isolated BO3 groups, are calculated by the first principle method. The calculations show that PbBiBO4, Pb3BO4F, and Pb2BO3F have the large birefringence, greater than 0.1. Pb2BO3F, especially, is the first compound with large birefringence above 0.08 among positive uniaxial borate crystals. It is found that the parallel arrangement of fundamental building units is not the only light anisotropy active character. In the further research of Pb2BO3F, polarization disproportionation via a visualized model is first put forward for identifying the origin of large birefringence, which will be helpful to search for new optical materials with suitable birefringence.

DOI10.1021/jp5067445
Indexed BySCI
WOS IDWOS:000344579300040
Citation statistics
Cited Times:31[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5110
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorYang, ZH
Affiliation1.Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Peoples R China
2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Tangshan Coll, Environm & Chem Engn Dept, Tangshan 063000, Hebei, Peoples R China
Recommended Citation
GB/T 7714
Bian, Q ,Yang, ZH ,Dong, LY ,et al. First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(44):25651-25657.
APA Bian, Q .,Yang, ZH .,Dong, LY .,Pan, SL .,Zhang, H .,...&Yang, ZH.(2014).First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials.JOURNAL OF PHYSICAL CHEMISTRY C,118(44),25651-25657.
MLA Bian, Q ,et al."First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials".JOURNAL OF PHYSICAL CHEMISTRY C 118.44(2014):25651-25657.
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