强激光与粒子束, 2006, 18 (8): 1311, 网络出版: 2007-01-11  

KDP晶体中点缺陷Na取代K的电子结构研究

Electronic structure of defect of Na substituting for K in KH2PO4 crystals
作者单位
山东大学,晶体材料国家重点实验室,济南,250100
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.
Abstract
参考文献

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王坤鹏, 张建秀, 房昌水, 赵显, 于文涛, 王圣来, 顾庆天, 孙洵. 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(8): 1311. 王坤鹏, 张建秀, 房昌水, 赵显, 于文涛, 王圣来, 顾庆天, 孙洵. Electronic structure of defect of Na substituting for K in KH2PO4 crystals[J]. High Power Laser and Particle Beams, 2006, 18(8): 1311.

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