Calculations for the linear and nonlinear optical coefficients of NaNO2 crystal

被引：23

作者：

Lin, ZS ^{[1
]}

Wang, ZZ

Chen, CT

Lee, MH

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China

[2] Chinese Acad Sci, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China

[3] Tamkang Univ, Dept Phys, Taipei 251, Taiwan

来源：

ACTA PHYSICA SINICA | 2001年 / 50卷 / 06期

关键词：

electronic structure; nonlinear optics; ab initio calculation;

D O I：

10.7498/aps.50.1145

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on a plane-wave pseudopotential method, the electronic structure calculations of NaNO2 from first principles are perforined. The linear refractive indices and the static second-harmonic generation (SHG) coefficients are also calculated by the SHG formula improved by us. The calculated values are in good agreement with the experimental values. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic groups to optical response. The results show that the contribution of the (NO2)(-) anionic group to the birefringence and the SHG coefficients is dominated in NaNO2 crystal, which is in agreement with the result obtained by the anionic group model

引用

页码：1145 / 1149

页数：5

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