Calculation of Electronic Linear and Non-linear Optical Coefficient of LiNb03 Crystal

摘要：

The electronic structure, linear and non-linear optical (NLO) coefficient of LiNbO3 crystal was calculated with the software package CASTEP of MATERIALS STUDIO3.0, based on first principle plane-wave pseudo-potential method. The calculation results of the refractive indices and second-harmonic-generation (SHG) coefficients agreed generally with experimental results. It was found that the 4d electron state of Nb atom and the 2p electron state of O atom in LiNbO3 crystal are obviously in hybridized state, which contributes primarily to the NLO behavior of the crystal.

关键词： LiNbO3 crystal electronic structure second-harmonic-generalion coefficients

作者: ZHANG Jun HAN Sheng-yuan LU Gui-wu XIA Hai-rui

作者单位: College of Physics Science and Technology, China University of Petroleum, Dongying 257061, China Department of Mathematics and Physics, China University of Petroleum, Beijing 102249, China College of Physics and Micro-electronics, Shandong University, Jinan 250100, China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 116-122

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）