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NaNO₂晶体线性和非线性光学系数的计算

CALCULATIONS FOR THE LINEAR AND NONLINEAR OPTICAL COEFFICIENTS OF NaNO₂ CRYSTAL

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【Author】 LIN ZHE SHUAI 1)2) WANG ZHI ZHONG 2) CHEN CHUANG TIAN 2) LEE MING HSIEN 3) 1) (Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences, Fuzhou\ 350002,China) 2) (Beijing Center for

【机构】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；中国科学院北京人工晶体中心!理化技术研究所；中国台湾淡江大学物理系!中国台北；

【摘要】使用从头计算平面波赝势方法 ,计算了NaNO2 晶体电子能带结构 ,并使用改进的倍频公式计算了它的线性折射率和静态二级非线性系数 ,所得到的结果和实验值相符 .采用实空间原子切割方法分析了阳离子和阴离子基团对光学性质的贡献 .计算表明 (NO2 ) - 基团对双折射率和倍频系数的贡献占主要地位 ,从而进一步验证了阴离子基团理论的正确性更多还原

【Abstract】 Based on a plane wave pseudopotential method,the electronic structure calculations of NaNO 2 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 (NO 2) - anionic group to the birefringence and the SHG coefficients is dominated in NaNO 2 crystal,which is in agreement with the result obtained by the anionic group model.更多还原