Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study
Li, LP (Li, Linping); Jing, Q (Jing, Qun); Yang, ZH (Yang, Zhihua); Su, X (Su, Xin); Lei, BH (Lei, Bing-Hua); Pan, SL (Pan, Shilie); Zhang, FF (Zhang, Fangfang); Zhang, J (Zhang, Jun); Yang, ZH
2015
发表期刊JOURNAL OF APPLIED PHYSICS
卷号118期号:11
摘要

As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and boroger-manates, 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.

DOI10.1063/1.4930224
收录类别SCI
WOS记录号WOS:000361843300004
引用统计
被引频次:2[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/365002/5138
专题新疆维吾尔自治区电子信息材料与器件重点实验室
通讯作者Yang, ZH
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China
2.Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China
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Li, LP ,Jing, Q ,Yang, ZH ,et al. Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study[J]. JOURNAL OF APPLIED PHYSICS,2015,118(11).
APA Li, LP .,Jing, Q .,Yang, ZH .,Su, X .,Lei, BH .,...&Yang, ZH.(2015).Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study.JOURNAL OF APPLIED PHYSICS,118(11).
MLA Li, LP ,et al."Effect of the tetrahedral groups on the optical properties of LaBRO5 (R = Si and Ge): A first-principles study".JOURNAL OF APPLIED PHYSICS 118.11(2015).
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