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.
出处
《中国激光》
EI
CAS
CSCD
北大核心
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
关键词
非线性光学
电子结构
从头计算
倍频系数
LBO晶体
nonlinear optics
electronic structure
first-principle calculations
second-harmonic-generation coefficients
LBO crystal
