| ATOMIC AND MOLECULAR PHYSICS |
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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 |
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| Cite this article: |
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GAO Hui, SUN Xun, LIU Bao-An et al 2010 Chin. Phys. Lett. 27 073101 |
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Abstract 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.
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| Keywords:
31.15.Ae
71.20.-b
71.15.Mb
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Received: 28 February 2010
Published: 28 June 2010
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| PACS: |
31.15.ae
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(Electronic structure and bonding characteristics)
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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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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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