| First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [V^2- Pb-V^2＋ o-V^2- Pb]^2-c |
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| 引用本文： | 刘廷禹 张启仁 庄松林. First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [V^2- Pb-V^2＋ o-V^2- Pb]^2-c[J]. 中国物理快报, 2007, 24(8): 2361-2364 |
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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： | College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| 基金项目： | Supported by the Shanghai Leading Academic Discipline Project under Grant No T0501, and the Doctoral Foundation of USST （X696）. |
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| 摘 要： | Electronic structures and absorption spectra for perfect PbW04 （PWO） crystals and the crystal containing aggregated defect [V^2- Pb-V^2＋ o-V^2- Pb]^2-have been calculated using density functional theory code CASTEP with the lattice structure optimized. The calculated absorption spectra of the PWO crystal containing the aggregated defect [V^2- Pb-V^2＋ o-V^2- Pb]^2-exhibit two absorption bands peaking at 1.90eV （65Onto） and 3.02eV （41Onto）. It is predicted that the 420 and fiSOnm absorption bands are related to the existence of the aggregated defect [V^2- Pb-V^2＋ o-V^2- Pb]^2-in the PWO crystal.
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| 关 键 词： | 电子结构 吸附作用 光谱电子学 晶体 |
| 收稿时间： | 2007-01-30 |
| 修稿时间： | 2007-01-30 |
First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2---VO2+ --VPb2-]2- |
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| LIU Ting-Yu,ZHANG Qi-Ren,ZHUANG Song-Lin. First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2---VO2+ --VPb2-]2-[J]. Chinese Physics Letters, 2007, 24(8): 2361-2364 |
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| Authors: | LIU Ting-Yu ZHANG Qi-Ren ZHUANG Song-Lin |
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| Affiliation: | College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Abstract: | Electronic structures and absorption spectra for perfect PbWO4 (PWO) crystals and the crystal containing aggregated defect[VPb2---VO2+--VPb2-]2-have been calculated using density functional theory code CASTEP with the lattice structure optimized. The calculated absorption spectra of the PWO crystal containing the aggregated defect [VPb2---VO2+--VPb2-]2- exhibit two absorption bands peaking at 1.90eV (650nm) and 3.02eV(410nm). It is predicted that the 420 and 680nm absorption bands are related to the existence of the aggregated defect [VPb2---VO2+--VPb2-]2- in the PWOcrystal. |
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| Keywords: | 71.20.Ps 78.20.Ci 61.72.Ji 61.72.Bb |
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