| 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, 等. 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(05). |
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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 2501 00;;;2.齐鲁师范学院 物理系, 济南 25001 3 |
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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 |
First principles study on point defect of Ba substituting for K in KDP crystals |
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| gao hui, sun xun, liu bao, et al. First principles study on point defect of Ba substituting for K in KDP crystals[J]. High Power Laser and Particle Beams, 2011, 23. |
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| Authors: | gao hui sun xun liu bao ji shaohua xu mingxia xu xinguang zhao xian |
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| Affiliation: | 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 crystal. |
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| Keywords: | kdp crystal ba point defect absorption in ultraviolet region laser induced damage |
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