LBO晶体线性和非线性光学性质的计算  

Calculation for Linear and Nonlinear Optical Properties of LBO Crystals

作　　者：周广刚[1] 卢贵武[1] 于迎辉[1] 张万松[1] 赵昆[1] 

机构地区：[1]中国石油大学(北京)数理系,北京102249

出　　处：《中国激光》2010年第5期1342-1346,共5页Chinese Journal of Lasers

基　　金：教育部科学技术研究重点项目(108023)资助课题

摘　　要：采用从头计算平面波赝势法和耦合微扰方法计算了三硼酸锂(LiB3O5,LBO)晶体的电子能带结构、线性光学系数和非线性光学系数。折射率和倍频系数的计算结果与实验结果基本符合。能带和电子态密度计算表明,LBO晶体中B原子的2p轨道电子态和O原子的2p轨道电子态发生了明显杂化,而价带顶和导带底的电子态杂化是其非线性光学效应的主要来源。The electronic energy band structure and linear optical coefficient of LiB3O5（LBO） crystal were calculated with first-principle pseudo-potential plane wave method.The nonlinear optical coefficient of LBO was calculated using coupling perturbation（CP） method.The calculated refractive indices and second-harmonic-generation（SHG） coefficients matched well with experimental results.The electronic density of states on upper part of valence bands and bottom part of conduction bands were calculated.It is found that the 2p orbital of B and O atoms in LBO crystal are hybridized,which is the origin of the nonlinear property.

关 键 词：非线性光学 电子结构 从头计算 倍频系数 LBO晶体 

分 类 号：O734[理学—晶体学] O437[机械工程—光学工程]