| Original Articles |
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First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2---VO2+ --VPb2-]2- |
| 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 2007 Chin. Phys. Lett. 24 2361-2364 |
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Abstract Electronic structures and absorption spectra for perfect PbWO4 (PWO) crystals and the crystal containing aggregated defect[VPb2---VO2+--VPb2-]2-
have been calculated using density functional theory code CASTEP with the lattice structure optimized. The calculated absorption spectra of the PWO crystal containing the aggregated defect [VPb2---VO2+--VPb2-]2- exhibit two absorption bands peaking at 1.90eV (650nm) and 3.02eV(410nm). It is predicted that the 420 and 680nm absorption bands are related to the existence of the aggregated defect [VPb2---VO2+--VPb2-]2- in the PWO
crystal.
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| Keywords:
71.20.Ps
78.20.Ci
61.72.Ji
61.72.Bb
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Received: 30 January 2007
Published: 25 July 2007
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| PACS: |
71.20.Ps
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(Other inorganic compounds)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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61.72.Ji
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61.72.Bb
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(Theories and models of crystal defects)
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