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CALCULATIONS FOR THE LINEAR AND NONLINEAR OPTICAL COEFFICIENTS OF NaNO2 CRYSTAL

WANG ZHI-ZHONG CHEN CHUANG-TIAN LIN ZHE-SHUAI LEE MING-HSIEN

CALCULATIONS FOR THE LINEAR AND NONLINEAR OPTICAL COEFFICIENTS OF NaNO2 CRYSTAL

WANG ZHI-ZHONG, CHEN CHUANG-TIAN, LIN ZHE-SHUAI, LEE MING-HSIEN
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  • Received Date:  08 August 2000
  • Accepted Date:  03 November 2000
  • Published Online:  05 March 2001

CALCULATIONS FOR THE LINEAR AND NONLINEAR OPTICAL COEFFICIENTS OF NaNO2 CRYSTAL

  • 1. (1)中国科学院北京人工晶体中心,理化技术研究所,北京100080; (2)中国科学院福建物质结构研究所,福州350002;中国科学院北京人工晶体中心,理化技术研究所,北京100080; (3)中国台湾淡江大学物理系,中国台北

Abstract: 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.

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