中国物理B ›› 2015, Vol. 24 ›› Issue (7): 77802-077802.doi: 10.1088/1674-1056/24/7/077802

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

陈鑫a b c, 赵倩倩a b, 王晓春a b, 陈军d, 巨新e   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    b Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;
    c Collage of Chemistry, Jilin University, Changchun 130012, China;
    d Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    e Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2014-12-24 修回日期:2015-04-17 出版日期:2015-07-05 发布日期:2015-07-05
  • 基金资助:

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

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

Chen Xin (陈鑫)a b c, Zhao Qian-Qian (赵倩倩)a b, Wang Xiao-Chun (王晓春)a b, Chen Jun (陈军)d, Ju Xin (巨新)e   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    b Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;
    c Collage of Chemistry, Jilin University, Changchun 130012, China;
    d Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    e Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
  • Received:2014-12-24 Revised:2015-04-17 Online:2015-07-05 Published:2015-07-05
  • Contact: Wang Xiao-Chun E-mail:wangxiaochun@jlu.edu.cn
  • Supported by:

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

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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.

关键词: first-principles calculations, potassium dihydrogen phosphate, oxygen vacancy, linear optical study

Abstract:

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.

Key words: first-principles calculations, potassium dihydrogen phosphate, oxygen vacancy, linear optical study

中图分类号:  (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

  • 78.20.Ci
31.15.A- (Ab initio calculations) 71.20.-b (Electron density of states and band structure of crystalline solids)