| Effect of S Substitution for P Point Defects in KDP Crystals： First-Principles Study |
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| 引用本文： | 高慧,孙洵,刘宝安,徐明霞,胡国行,许心光,赵显. Effect of S Substitution for P Point Defects in KDP Crystals： First-Principles Study[J]. 中国物理快报, 2010, 27(7): 80-82 |
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| 作者姓名： | 高慧 孙洵 刘宝安 徐明霞 胡国行 许心光 赵显 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 10676019 and 50721002, the Program for New Century Excellent Talents in University （NCET-10-0526）, and the Natural Science Foundation of Shandong Province （ZR2009FM015）. |
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| 摘 要： | 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 4.9eV, corresponding to a two-photon absorption of 355nm 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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| 关 键 词： | KDP晶体 晶体缺陷 第一性原理 磷酸二氢钾 第一原理计算 双光子吸收 几何分布 电子结构 |
| 收稿时间： | 2010-02-28 |
Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study |
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| 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]. Chinese Physics Letters, 2010, 27(7): 80-82 |
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| Authors: | GAO Hui SUN Xun LIU Bao-An XU Ming-Xia HU Guo-Hang XU Xin-Guang ZHAO Xian |
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| Affiliation: | State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 Department of Physics and Technology, Qilu Normal University, Jinan 250013 Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 |
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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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