| PbWO4晶体中铅空位周围晶格弛豫的研究 |
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| 引用本文： | 刘廷禹,张启仁,庄松林.PbWO4晶体中铅空位周围晶格弛豫的研究[J].上海理工大学学报(社会科学版),2004,26(6):499-502. |
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| 作者姓名： | 刘廷禹 张启仁 庄松林 |
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| 作者单位： | [1]上海理工大学理学院，上海200093 [2]上海理工大学光学与电子信息工程学院，上海200093 |
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| 摘 要： | 使用相对论性密度泛函计算程序，按照能量最低原理采用共轭梯度方法，对缺铅的钨酸铅晶体进行结构优化处理．计算了铅空位周围晶格的弛豫，得到铅空位周围的晶格结构．结果表明，铅空位周围次近邻的正离子(Pb^2 和W^6 )向铅空位迁移，而铅空位周围最近邻的负离子(O^2-)向远离铅空位的方向迁移．晶格的驰豫结果使铅空位处的电负性降低．
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| 关 键 词： | 铅空位 PbWO4 结构优化 晶格弛豫 |
| 修稿时间： | 1/7/2004 12:00:00 AM |
Study on the lattice relaxation caused by lead vacancy in PbWO4 crystal |
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| LIU Ting-yu,ZHANG Qi-ren,ZHUANG Song-lin.Study on the lattice relaxation caused by lead vacancy in PbWO4 crystal[J].Journal of University of Shanghai For Science and Technilogy(Social Science),2004,26(6):499-502. |
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| Authors: | LIU Ting-yu ZHANG Qi-ren ZHUANG Song-lin |
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| Institution: | LIU Ting-yu~,ZHANG Qi-ren~,ZHUANG Song-lin~ |
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| Abstract: | The V_(Pb) defect structures in PbWO_4 are studied within the framework of full-relativistic density functional theory.Using the conjugate gradient method,the geometrical construction of the ions around the lead vacancy is optimized.The optimized ion coordinates around lead vacancy have been obtained.The result indicated that these next nearest positive ions Pb~(2+) and W~(6+) will shift towards V~(2-)_(Pb) and these nearest negative ions O~(2-) will shift outwards.This will decrease the electrical negativity on V~(2-)_(Pb) site. |
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| Keywords: | lead vacancy V~(2-)_(Pb) PbWO_4 geometry optimization lattice relaxation |
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