Effect of the tetrahedral groups on the optical properties of LaBRO5(R5Si and Ge):A first-principles study

摘要：

　　As potential candidates for deep-UV nonlinear optical(NLO)crystals,borosilicates and borogermanates,which contain NLO-active groups such as B-O,Si-O,and Ge-O groups,have fascinated many material scientists” research enthusiasm.In this paper,the electronic structures and optical properties of two isostructural noncentrosymmetric crystals LaBRO5(R=Si and Ge)have been studied by the first-principles method.Combined with the analyses of the SHG-density and the localized electron-density difference,contributions of the constituent tetrahedra to the total NLO responses are investigated.Eventually,BO4 and GeO4 groups give nearly equal contributions to the SHG effect of LaBGeO5,but for LaBSiO5,SiO4 groups express stronger SHG response than that of BO4.Such interesting conclusion is consistent with the distortion index analyses and dipole moment.

作者: Linping Li Qun Jing Zhihua Yang Xin Su Bing-Hua Lei Shilie Pan Fangfang Zhang Jun Zhang

作者单位: Xinjiang Key Laboratory of Electronic Information Material and Devices,Xinjiang Technical Institute Xinjiang Key Laboratory of Electronic Information Material and Devices,Xinjiang Technical Institute School of Physics Science and Technology,Xinjiang University,Urumqi 830046,China

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: 861-867

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）