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《Acta Physica Sinica》 2001-06
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CALCULATIONS FOR THE LINEAR AND NONLINEAR OPTICAL COEFFICIENTS OF NaNO_2 CRYSTAL

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  
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.
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【CateGory Index】: O734
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