Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations

作     者：陈鑫 赵倩倩 王晓春 陈军 巨新 

作者机构：Institute of Atomic and Molecular PhysicsJilin University Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyJilin University Collage of ChemistryJilin University Laboratory of Computational PhysicsInstitute of Applied Physics and Computational Mathematics Department of PhysicsUniversity of Science and Technology Beijing 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2015年第24卷第7期

页      面：512-517页

核心收录：

学科分类：070207[理学-光学] 07[理学] 08[工学] 0803[工学-光学工程] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11474123) the Natural Science Foundation of Jilin Province,China(Grant No.20130101011JC) the Fundamental Research Funds for Central Universities of China 

主　　题：first-principles calculations potassium dihydrogen phosphate oxygen vacancy linear optical study 

摘      要：The linear optical properties of potassium dihydrogen phosphate（KDP） with oxygen vacancy are investigated with first-principles density functional theory calculations. We use Heyd–Scuseria–Ernzerhof（HSE06） functional to calculate the linear optical properties because of its accuracy in the band gap calculation. Compared with the perfect KDP, we found that due to the defect states located at the band gap, the defective KDP with oxygen vacancy has new optical adsorption within the energy region from 4.8 eV to 7.0 eV（the corresponding wavelength region is from 258 nm to 177 nm）. As a result, the oxygen vacancy can decrease the damage threshold of KDP crystal. It may give a direction to the KDP production for laser system.