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First-Principles Study on the Electronic Structures for Y3+:PbWO₄ Crystals |
| CHEN Teng;LIU Ting-Yu;ZHANG Qi-Ren;LI Fang-Fei;YI Zhi-Jun;TIAN Dong-Sheng;ZHANG Xiu-Yan |
| College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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CHEN Teng, LIU Ting-Yu, ZHANG Qi-Ren et al 2006 Chin. Phys. Lett. 23 3323-3326 |
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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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61. 72. Ji
61. 72. Bb
71. 15. -m
71. 20. -b
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Published: 01 December 2006
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