| KDP晶体中点缺陷Na取代K的电子结构研究 |
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| 引用本文： | 王坤鹏, 张建秀, 房昌水, 等. KDP晶体中点缺陷Na取代K的电子结构研究[J]. 强激光与粒子束, 2006, 18(08). |
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| 作者姓名： | 王坤鹏 张建秀 房昌水 赵显 于文涛 王圣来 顾庆天 孙洵 |
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| 作者单位： | 1.山东大学 晶体材料国家重点实验室, 济南 2501 00 |
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| 摘 要： | 对磷酸二氢钾(KDP)晶体中Na取代K点缺陷的几何结构及电子结构进行了第一性研究。计算的形成能约为0.46 eV，因此在KDP晶体中此类缺陷比较容易形成。Na取代K以后没有在带隙中形成缺陷态，但在价带中引入两个占据态。它们分别位于费米面以下49 eV和21.5 eV处，这两个占据态分别由Na原子的s和p轨道形成。相对于K来说，由于它们位于价带深处，具有很低的能量，因此Na在KDP中比K稳定。Na在KDP晶体中与周围氧原子的重叠布居仅为0.09, 故它不与主体原子发生共价作用，仅以静电库仑力影响周围原子，此缺陷周围晶格仅发生微小畸变。
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| 关 键 词： | KDP晶体 点缺陷 缺陷形成能 第一性原理 |
Electronic structure of defect of Na substituting for K in KH2PO4 crystals |
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| wang kun-peng, zhang jian-xiu, fang chang-shui, et al. Electronic structure of defect of Na substituting for K in KH2PO4 crystals[J]. High Power Laser and Particle Beams, 2006, 18. |
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| Authors: | wang kun-peng zhang jian-xiu fang chang-shui zhao xian yu wen-tao wang sheng-lai gu qing-tian sun xun |
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| Affiliation: | 1. State Key Laboratory of Crystal Materials,Shandong University,Jinan 250100,China |
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| Abstract: | The electronic structures of defect of Na substituting for K in KH2PO4 (KDP) crystals are studied by first-principles total-energy calculations based on density-functional theory. The calculated formation energy for this defect is about 0.46 eV. No defect states are induced in the energy gap, whereas two extra occupied states are induced in the valence band, which are located at -49 eV and -21.5 eV below the Fermi energy level, respectively. |
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| Keywords: | kdp crystals point defects formation energy first-principle theory |
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