CAJ | 학술논문

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.
사용종두계산평면파안세방법，계산료NaNO2정체전자능대결구，병사용개진적배빈공식계산료타적선성절사솔화정태이급비선성계수，소득도적결과화실험치상부.채용실공간원자절할방법분석료양리자화음리자기단대광학성질적공헌.계산표명(NO2)-기단대쌍절사솔화배빈계수적공헌점주요지위，종이진일보험증료음리자기단이론적정학성.
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.