Open AccessCALCULATIONS FOR THE LINEAR AND NONLINEAR OPTICAL COEFFICIENTS OF NaNO2 CRYSTAL
Author(s) -
Lin Zheshuai,
Zhizhong Wang,
Chuangtian Chen,
Ming-Hsien Lee
Publication year - 2001
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.50.1145
Subject(s) - pseudopotential , birefringence , second harmonic generation , crystal (programming language) , plane wave , materials science , group (periodic table) , space (punctuation) , plane (geometry) , atom (system on chip) , refractive index , harmonic , nonlinear system , molecular physics , optics , physics , atomic physics , quantum mechanics , laser , mathematics , geometry , linguistics , philosophy , computer science , embedded system , programming language
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.