Evidence of ”new hot spots” from determining the nonlinear optical behavior of materials:mechanistic studies of the vanadium borate crystal,Na3VO2B6O11

摘要：

　　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 V5+cations to these linear optical effects is negligible.

作者: Xin Su Zhihua Yang Ming-Hsien Lee Shilie Pan Ying Wang Xiaoyun Fan Zhenjun Huang Bingbing Zhang

作者单位: Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 948-954

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）