| 不同荷电态替位缺陷Sp对磷酸二氢钾激光损伤的影响 |
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| 引用本文： | 王坤鹏,闫石. 不同荷电态替位缺陷Sp对磷酸二氢钾激光损伤的影响[J]. 物理学报, 2011, 60(9): 97401-097401 |
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| 作者姓名： | 王坤鹏 闫石 |
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| 作者单位： | 国家材料服役安全科学中心(筹),北京科技大学,北京 100083 |
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| 基金项目： | 教育部新世纪优秀人才支持计划(批准号: NCET-08-0722)资助的课题. |
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| 摘 要： | 采用第一性原理方法计算了KH2PO4(KDP)晶体中各种荷电态的硫取代磷替位缺陷(SP)的几何驰豫构型及电子结构.讨论了该缺陷形成后电荷密度的重新分布、相应的电子态密度、能带结构等性质.主要结果为:虽然中性态、±1以及+2荷电态的Sp替位缺陷并没有在带隙中形成占据态,但它们削弱了SO4基团与周围原子的结合力,从而形成相对孤立的SO4基团,相对于无缺陷晶体而言,这种局域松散的结关键词：光学材料晶体缺陷激光损伤第一性原理计算
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| 关 键 词： | 光学材料 晶体缺陷 激光损伤 第一性原理计算 |
| 收稿时间： | 2009-12-23 |
S substituting for P point defect-induced laser damage in KDP crystals |
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| Wang Kun-Peng and Yan Shi. S substituting for P point defect-induced laser damage in KDP crystals[J]. Acta Physica Sinica, 2011, 60(9): 97401-097401 |
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| Authors: | Wang Kun-Peng and Yan Shi |
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| Affiliation: | National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083,China;National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083,China |
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| Abstract: | In this paper, we present the ab initio calculations of S substituting for P point defects (Sp) in KDP crystal. The electronic structure and the relaxing configuration of Sp are studied. The properties of density of states and band structure of KDP with Sp are discussed. The Sp’s in neutral, ±1, and +2 charge states lead to the formation of an isolated SO4 in KDP and no defect state appearing in the energy gap. However, Sp in the -2 charge states induces defect states in the energy gap and therefore laser-induced damage threshold will be reduced. |
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| Keywords: | KDP crystals S substituting for P point defects laser-induced damage ab initio |
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