Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study
GAO Hui1,2, SUN Xun1, LIU Bao-An1, XU Ming-Xia1, HU Guo-Hang3, XU Xin-Guang1, ZHAO Xian1
1State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 2Department of Physics and Technology, Qilu Normal University, Jinan 250013 3Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study
GAO Hui1,2, SUN Xun1, LIU Bao-An1, XU Ming-Xia1, HU Guo-Hang3, XU Xin-Guang1, ZHAO Xian1
1State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 2Department of Physics and Technology, Qilu Normal University, Jinan 250013 3Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
The electronic structure and geometric distribution of phosphor replaced by sulfur in potassium dihydrogen phosphate (KDP) are investigated by first-principles calculations. The point defect narrows down the energy gap to about 4.9 eV, corresponding to a two-photon absorption of 355 nm after correction. This can explain the decrease of the laser damage resistance in KDP crystals. Moreover, the defects twist the crystal structure and weaken bonds, especially the O-H bonds, so these bonds may be the first sites to crack under laser irradiation.
The electronic structure and geometric distribution of phosphor replaced by sulfur in potassium dihydrogen phosphate (KDP) are investigated by first-principles calculations. The point defect narrows down the energy gap to about 4.9 eV, corresponding to a two-photon absorption of 355 nm after correction. This can explain the decrease of the laser damage resistance in KDP crystals. Moreover, the defects twist the crystal structure and weaken bonds, especially the O-H bonds, so these bonds may be the first sites to crack under laser irradiation.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
GAO Hui;SUN Xun;LIU Bao-An;XU Ming-Xia;HU Guo-Hang;XU Xin-Guang;ZHAO Xian. Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study[J]. 中国物理快报, 2010, 27(7): 73101-073101.
GAO Hui, SUN Xun, LIU Bao-An, XU Ming-Xia, HU Guo-Hang, XU Xin-Guang, ZHAO Xian. Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study. Chin. Phys. Lett., 2010, 27(7): 73101-073101.
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2010, Vol. 27 
