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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Role of the metal cation types around VO4 groups on the nonlinear optical behavior of materials: experimental and theoretical analysis
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Role of the metal cation types around VO4 groups on the nonlinear optical behavior of materials: experimental and theoretical analysis

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In order to explore new NLO crystals with superior performances, it is greatly desirable to understand the intrinsic relationship between the macroscopic optical properties and microscopic structural features in crystals. A novel mechanism for nonlinear optical (NLO) effects of vanadate crystals, Li3VO4, KCd4(VO4)(3) and Ca-3(VO4)(2) with distorted (VO4)(3)-groups, has been investigated. Experiments related to the synthesis and structures were determined. In addition, infrared and UV-Vis-NIR diffuse reflectance spectroscopy, as well as electronic band structure calculations, were performed on the reported materials. A comprehensive analysis for the structure-property relationship is given by combining the experimental measurements, the electronic structure calculations and the SHG-weighted electron density to the linear and NLO properties. It was found that the contribution of the (VO4)(3)-anionic group to the second harmonic generation (SHG) response was the dominant anionic group, which plays a vital role to the SHG effects in Li3VO4, KCd4(VO4)(3) and Ca-3(VO4)(2). It was also concluded that the metal cation types and coordination around VO4 groups, the distorted and parallel oriented VO4 tetrahedron decided the SHG coefficient values.

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