| Original Articles |
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Electronic Structures of PbMoO4 Crystals with F-Type Colour Centres |
| CHEN Jian-Yu;ZHANG Qi-Ren;LIU Ting-Yu;SHAO Ze-Xu;PU Chun-Ying |
| College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Cite this article: |
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CHEN Jian-Yu, ZHANG Qi-Ren, LIU Ting-Yu et al 2007 Chin. Phys. Lett. 24 1660-1663 |
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Abstract Electronic structures of PbMoO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac--Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F+ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV and 2.197eV, respectively, corresponding to the 580nm
absorption bands in PbMoO4 crystal. The 580nm absorption band in PbMoO4 is originated from the F-type colour centres.
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| Keywords:
61.72.Ji
61.72.Bb
71.15.-m
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Received: 18 January 2007
Published: 17 May 2007
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| PACS: |
61.72.Ji
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61.72.Bb
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(Theories and models of crystal defects)
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71.15.-m
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(Methods of electronic structure calculations)
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