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)
2015
Source PublicationJOURNAL OF APPLIED PHYSICS
ISSN0021-8979
Volume118Issue:11Pages:1-6
Abstract

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
Indexed BySCI
WOS IDWOS:000361843300004
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5138
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
材料物理与化学研究室
Corresponding AuthorYang, ZH (Yang, Zhihua)
Affiliation1.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
Recommended Citation
GB/T 7714
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):1-6.
APA Li, LP .,Jing, Q .,Yang, ZH .,Su, X .,Lei, BH .,...&Zhang, J .(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),1-6.
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):1-6.
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