| 含氧空位斜钨矿结构PbWO4晶体的第一性原理研究 |
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| 引用本文： | 孙媛媛,张红军.含氧空位斜钨矿结构PbWO4晶体的第一性原理研究[J].临沂师范学院学报,2009,31(3):42-45. |
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| 作者姓名： | 孙媛媛 张红军 |
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| 作者单位： | 1. 临沂师范学院物理系,山东临沂276005;上海理工大学理学院,上海,200093
2. 上海理工大学理学院,上海,200093 |
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| 摘 要： | 采用第一性原理模拟计算了完整斜钨矿结构PbWO4晶体的电子结构和含有氧空位斜钨矿结构PbWO4晶体的电子结构．通过对两者进行对比，发现晶体中的氧空位陷获电子形成EF＋心，在禁带中引入一个附加能级，导致在620nm处有一定吸收．提出PbWO4晶体600—800nm吸收带与晶体中的氧空位有关，当晶体中同时含有白钨矿和斜钨矿这两种结构的套构时，由氧空位引起的吸收仍在黄光区．
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| 关 键 词： | PbWO4 斜钨矿结构 电子结构 氧空位 |
First Principle Studies on the Electronic Structures of Respite-structured PbWO4 with V2+O |
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| SUN Yuan-yuan,ZHANG Hong-jun.First Principle Studies on the Electronic Structures of Respite-structured PbWO4 with V2+O[J].Journal of Linyi Teachers' College,2009,31(3):42-45. |
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| Authors: | SUN Yuan-yuan ZHANG Hong-jun |
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| Institution: | 1. Department of Physics, Linyi Normal University, Linyi Shandong 276005, China; 2. College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China) |
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| Abstract: | We present first-principle calculations on the electronic structures of perfect respite-structured PbWO4 and the crystal with Vo^2＋. The results indicate that an additional energy level occurs in the forbidden band, which will induce an absorption peaking at 620 nm in the yellow region. Compared to the absorption spectra of scheelitestructured PbWO4 with Vo^2＋, it is concluded that the 600-800 nm absorption band of PbWO4 are caused by Vo^2＋, and the absorption band of scheelite-structured PbWO4 crystal with respite-structure caused by Vo^2＋ are still in the yellow region. |
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| Keywords: | PbWO4 |
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