| 第一性原理研究KDP晶体中Ba取代K点缺陷 |
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| 引用本文： | 高慧,孙洵,刘宝安,纪少华,徐明霞,许心光,赵显.第一性原理研究KDP晶体中Ba取代K点缺陷[J].强激光与粒子束,2011,23(5). |
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| 作者姓名： | 高慧 孙洵 刘宝安 纪少华 徐明霞 许心光 赵显 |
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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 250100; 2. 齐鲁师范学院 物理系， 济南 250013 |
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| 基金项目： | 国家自然科学基金项目(10676019,50721002); 新世纪优秀人才支持计划项目(NCET-10-0526) |
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| 摘 要： | 用基于第一性原理的CASTEP模拟了Ba替代K缺陷前后形成的电子结构和能态密度。发现晶体能带宽度降至6.4 eV左右，对应着380 nm的双光子吸收，这一结果可以解释掺Ba晶体在紫外波段的吸收现象。Ba替代K点缺陷仅使其周围的晶格及电子结构发生轻微畸变，对晶体整体结构影响不大。
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| 关 键 词： | 磷酸二氢钾晶体 Ba 点缺陷 紫外光吸收 光损伤 |
| 收稿时间： | 1900-01-01; |
First principles study on point defect of Ba substituting for K in KDP crystals |
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| Gao Hui,Sun Xun,Liu Baoan,Ji Shaohua,Xu Mingxia,Xu Xinguang,Zhao Xian.First principles study on point defect of Ba substituting for K in KDP crystals[J].High Power Laser and Particle Beams,2011,23(5). |
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| Authors: | Gao Hui Sun Xun Liu Baoan Ji Shaohua Xu Mingxia Xu Xinguang Zhao Xian |
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| Institution: | (1. State Key Laboratory of Crystal Materials, Shandong University, Ji’nan 250100, China; 2. Department of Physics, Qilu Normal University, Ji’nan 250013, China) |
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| Abstract: | The electronic structure and energy state density of Ba substituting for K in KDP crystals was studied by first principles calculations.The point defect narrows down the energy gap to about 6.3 eV,which corresponds to a two-photon absorption of 390 nm.This can explain the absorption of Ba-doped KDP crystals in ultraviolet(UV) region.Moreover,the defect only makes the surrounding crystal lattice and electronic structure slightly distorted,and thus little impact is placed on the overall structure of the cryst... |
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| Keywords: | KDP crystal Ba point defect absorption in ultraviolet region laser induced damage |
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