| First-Principles Study on the Electronic Structures for Y^3＋：PbWO4 Crystals |
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| 引用本文： | 陈腾,刘廷禹,张启仁,李芳菲,易志军,田东升,张秀彦.First-Principles Study on the Electronic Structures for Y^3＋：PbWO4 Crystals[J].中国物理快报,2006,23(12):3323-3326. |
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| 作者姓名： | 陈腾 刘廷禹 张启仁 李芳菲 易志军 田东升 张秀彦 |
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| 作者单位： | College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| 基金项目： | Supported by the Doctorial Foundation of USST （X696） and Shanghai Leading Academic Discipline Project under Grant No T0501, and the Scientific Development Foundation of Shanghai Municipal Education Committee under Grant No 04EB09. |
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| 摘 要： | The possible defect models of Y^3＋：PbWO4 crystals are discussed by defect chemistry and the most possible substituting positions of the impurity Y^3＋ ions are studied by using the general utility lattice program （GULP）. The calculated results indicate that in the lightly doped Y^3＋ ：PWO crystal, the main compensating mechanism is 2Ypb^＋ ＋ VPb^2-], and in the heavily doped Y^3＋ ：PWO crystal, it will bring interstitial oxygen ions to compensate the positive electricity caused by YPb^＋, forming defect clusters of 2Ypb^＋ ＋Oi^2-] in the crystal. The electronic structures of Y3＋ ：PWO with different defect models are calculated using the DV-Xα method. It can be concluded from the electronic structures that, for lightly doped cases, the energy gap of the crystal would be broadened and the 420nm absorption band will be restricted; for heavily doped cases, because of the existence of interstitial oxygen ions, it can bring a new absorption band and reduce the radiation hardness of the crystal.
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| 关 键 词： | Y^3＋：PbWO4 晶体缺陷 电子结构 钨酸铅晶体 第一定律 |
| 收稿时间： | 2006-09-11 |
| 修稿时间： | 2006-09-11 |
First-Principles Study on the Electronic Structures for Y3+:PbWO₄ Crystals |
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| CHEN Teng,LIU Ting-Yu,ZHANG Qi-Ren,LI Fang-Fei,YI Zhi-Jun,TIAN Dong-Sheng,ZHANG Xiu-Yan.First-Principles Study on the Electronic Structures for Y3+:PbWO₄ Crystals[J].Chinese Physics Letters,2006,23(12):3323-3326. |
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| Authors: | CHEN Teng LIU Ting-Yu ZHANG Qi-Ren LI Fang-Fei YI Zhi-Jun TIAN Dong-Sheng ZHANG Xiu-Yan |
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| Affiliation: | College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Abstract: | The possible defect models of Y3+:PbWO₄ crystals are discussed by defect chemistry and the most possible substituting positions of the impurity Y3+ ions are studied by using the general utility lattice program (GULP). The calculated results indicate that in the lightly doped Y3+:PWO crystal, the main compensating mechanism is 2YPb++VPb2-], and in the heavily doped Y3+:PWO crystal, it will bring interstitial oxygen ions to compensate the positive electricity caused by YPb+, forming defect clusters of 2YPb++Oi2-] in the crystal. The electronic structures of Y3+:PWO with different defect models are calculated using the DV-X method. It can be concluded from the electronic structures that, for lightly doped cases, the energy gap of the crystal would be broadened and the 420 nm absorption band will be restricted; for heavily doped cases, because of the existence of interstitial oxygen ions, it can bring a new absorption band and reduce the radiation hardness of the crystal. |
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| Keywords: | 61 72 Ji 61 72 Bb 71 15 -m 71 20 -b |
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