期刊
JOURNAL OF APPLIED PHYSICS
卷 118, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4930224
关键词
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资金
- National Basic Research Program of China [2014CB648400]
- Western Light Joint Scholar Foundation Program of Chinese Academy of Sciences [LHXZ201101]
- National Natural Science Foundation of China [11474353]
- Recruitment Program of Global Experts (1000 Talent Plan, Xinjiang Special Program)
- Instrument Developing Project of the Chinese Academy of Sciences [YZ201349]
- Foundation of State Key Laboratory of Rare Earth Resources Utilization [RERU2013012]
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. (C) 2015 AIP Publishing LLC.
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