CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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 |
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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.
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Received: 24 December 2014
Revised: 17 April 2015
Accepted manuscript online:
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PACS:
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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31.15.A-
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(Ab initio calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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Fund: 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. |
Corresponding Authors:
Wang Xiao-Chun
E-mail: wangxiaochun@jlu.edu.cn
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Cite this article:
Chen Xin (陈鑫), Zhao Qian-Qian (赵倩倩), Wang Xiao-Chun (王晓春), Chen Jun (陈军), Ju Xin (巨新) Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations 2015 Chin. Phys. B 24 077802
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[1] |
Nelmes R J, Meyer G M and Tibballs J E 1982 J. Phys. C: Solid State Phys. 15 59
|
[2] |
Davis J E, Hughes Jr R S and Lee H W H 1993 Chem. Phys. Lett. 207 540
|
[3] |
Setzler S D, Stevens K T, Halliburton L E, Yan M, Zaitseva N P and DeYoreo J J 1998 Phys. Rev. B 57 2643
|
[4] |
Liu C S, Hou C J, Kioussis N, Demos S G and Radousky H B 2005 Phys. Rev. B 72 134110
|
[5] |
Gao H, Sun X, Liu B A, Xu M X, Hu G H, Xu X G and Zhao X 2010 Chin. Phys. Lett. 27 073101
|
[6] |
Hu G H, Zhao Y A, Sun S T, Li D W, Liu X F, Sun X, Shao J D and Fan Z X 2009 Chin. Phys. Lett. 26 097802
|
[7] |
Hu G H, Zhao Y A, Sun S T, Li D W, Sun X, Shao J D and Fan Z X 2009 Chin. Phys. Lett. 26 087801
|
[8] |
Karazhanov S Z, Zhang Y, Wang L W, Mascarenhas A and Deb S 2003 Phys. Rev. B 68 233204
|
[9] |
Hou Q Y, Guo S Q and Zhao C W 2014 Acta Phys. Sin. 63 147101 (in Chinese)
|
[10] |
Becke A D 1993 J. Chem. Phys. 98 1372
|
[11] |
Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
|
[12] |
Park S, Lee B, Jeon S H and Han S 2011 Current Appl. Phys. 11 S337
|
[13] |
Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
|
[14] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
[15] |
Kresse G and Hafner J 1993 Phys. Rev. B 47 558
|
[16] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[17] |
Dimitriev G, Gurzaddyan G G and Nikogosyan D N 1997 Handbook of Nonlinear Optical Crystals (Berlin: Springer)
|
[18] |
Aliabad H A R, Fathabadi M and Ahmad I 2013 Int. J. Quant. Chem. 113 865
|
[19] |
Zhang Q, Chen F, Kioussis N, Demos S G and Radousky H B 2001 Phys. Rev. B 65 024108
|
[20] |
Lin Z S, Wang Z Z, Chen C T and Lee M H 2003 J. Chem. Phys. 118 2349
|
[21] |
Carr C W, Radousky H B and Demos S G 2003 Phys. Rev. Lett. 91 127402
|
[22] |
Zhu S J, Wang S L, Liu L, Wang D L, Li W D, Huang P P and Xu X G 2014 Acta Phys. Sin. 63 107701 (in Chinese)
|
[23] |
Zernike J F 1964 J. Opt. Soc. Am. 54 1215
|
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