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Electronic Structures of PbWO4 Crystals Containing F-Type Colour Centres |
| YI Zhi-Jun;LIU Ting-Yu;ZHANG Qi-Ren;SUN Yuan-Yuan |
| College of Science, University of Shanghai for Science and Technology, Shanghai 200093 |
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| Cite this article: |
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YI Zhi-Jun, LIU Ting-Yu, ZHANG Qi-Ren et al 2005 Chin. Phys. Lett. 22 2618-2621 |
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Abstract Electronic structures of PbWO4 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 bands. Their optical transition energies are 1.84eV and 2.21eV, respectively, which correspond to the 680nm and 550nm absorption bands. It is predicted that the 680nm and 550nm absorption bands originate from the F and F+ centres in PbWO4 crystals.
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| Keywords:
61.72.Ji
61.72.Bb
71.15.-m
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Published: 01 October 2005
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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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