%0 Journal Article
%T First-Principles Study on the Electronic Structures for Y3+:PbWO  Crystals<br>First-Principles Study on the Electronic Structures for Y^3＋：PbWO4 Crystals
%A CHEN Teng
%A LIU Ting-Yu
%A ZHANG Qi-Ren
%A LI Fang-Fei
%A YI Zhi-Jun
%A TIAN Dong-Sheng
%A ZHANG Xiu-Yan
%A <br>陈腾
%A 刘廷禹
%A 张启仁
%A 李芳菲
%A 易志军
%A 田东升
%A 张秀彦
%J 中国物理快报
%D 2006
%I 
%X The possible defect models of Y3+:PbWO  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.
%K 61
%K 72
%K Ji
%K 61
%K 72
%K Bb
%K 71
%K 15
%K -m
%K 71
%K 20
%K -b<br>Y^3＋：PbWO4
%K 晶体缺陷
%K 电子结构
%K 钨酸铅晶体
%K 第一定律
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=D994A6F9F5B8ED12DE03A2905B3EF44F&yid=37904DC365DD7266&vid=EA389574707BDED3&iid=59906B3B2830C2C5&sid=F39F4022D2BD9EAF&eid=77E49301E074614C&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=23