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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
The band structure of NaNO2 crystal was calculated by using the ab initio method of plane wave pseudopotential. The linear refractive index and the static second-order nonlinearity coefficient of the NaNO2 crystal were calculated by the improved frequency multiplication formula. The obtained results are consistent with the experimental values. The contribution of cationic and anionic groups to optical properties was analyzed by means of space-atom-cut method. Calculations showed that the contribution of (NO2) - groups to birefringence and multiplicative coefficients dominated, further verifying the correctness of the anionic group theory