title: Evidence of "new hot spots" from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na3VO2B6O11.
abstract: A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 groups was investigated. A comprehensive analysis of the structure-property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)(3-) anionic group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)(3-) anionic group, which plays a virtual role in the SHG effects in NVB. The anionic (BO3)(3-) groups make dominant contributions to the birefringence, whereas the contribution of the V(5+) cations to these linear optical effects is negligible.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Xin
authors.initials: X
authors.lastname: Su
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
authors.forename: Ming-Hsien
authors.initials: MH
authors.lastname: Lee
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Xiaoyun
authors.initials: X
authors.lastname: Fan
authors.forename: Zhenjun
authors.initials: Z
authors.lastname: Huang
authors.forename: Bingbing
authors.initials: B
authors.lastname: Zhang