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
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
卷号118期号:44页码:25651-25657
摘要

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
收录类别SCI
WOS记录号WOS:000344579300040
引用统计
被引频次:27[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/5110
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Yang, ZH
作者单位1.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
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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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