First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials

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,Pb3 BO4F,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.

作者: Qiang Bian Zhihua Yang Lingyun Dong Shilie Pan Hui Zhang Hongping Wu Hongwei Yu Wenwu Zhao Qun Jing

作者单位: Key Laboratory of Functional Materials and Devices for Special Environments of CAS;Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS;Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS;Xinjiang Key Labo

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 885-891

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）