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Local Lattice Distortion Around V2-Pb in PbWO4 and the Origin of the 420nm Luminescence Band |
| LIU Ting-Yu;ZHANG Qi-Ren;ZHUANG Song-Lin |
| College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Cite this article: |
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LIU Ting-Yu, ZHANG Qi-Ren, ZHUANG Song-Lin 2004 Chin. Phys. Lett. 21 1596-1599 |
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Abstract The lattice structures around one lead vacancy V2-Pb in PbWO4 are studied within the framework of the full-relativistic density functional theory. Using the conjugate gradient method, we optimize the geometry of the ions around V2-Pb by moving the ions within the sub-cell until specified tolerance is satisfied. We obtain the geometric positions of ions around V2-Pb after optimization. The calculated results indicate that there would be local lattice distortion caused by the existence of V2-Pb. The electronic structures of both the optimized and pre-optimized PWO containing V2-Pb have been calculated. The density of states of the distorted PWO indicates that the energy gap between the 2p state of O2- and the 5d state of W6+ is 3.90eV, which shows that the distorted W-O tetrahedron may be the 420nm luminescence centre.
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| Keywords:
61.72.Ji
61.72.Bb
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Published: 01 August 2004
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