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Title: Effect of the tetrahedral groups on the optical properties of LaBRO{sub 5} (R = Si and Ge): A first-principles study

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 LaBRO{sub 5} (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, BO{sub 4} and GeO{sub 4} groups give nearly equal contributions to the SHG effect of LaBGeO{sub 5}, but for LaBSiO{sub 5}, SiO{sub 4} groups express stronger SHG response than that of BO{sub 4}. Such interesting conclusion is consistent with the distortion index analyses and dipole moment.
Authors:
 [1] ;  [2] ; ; ; ; ; ;  [1] ;  [3]
  1. Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China)
  2. (China)
  3. School of Physics Science and Technology, Xinjiang University, Urumqi 830046 (China)
Publication Date:
OSTI Identifier:
22489486
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BORATES; BOROSILICATE GLASS; CRYSTALS; DENSITY; DIPOLE MOMENTS; ELECTRON DENSITY; ELECTRONIC STRUCTURE; GERMANIUM OXIDES; NONLINEAR PROBLEMS; OPTICAL PROPERTIES; SILICATES; SILICON OXIDES