First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect VPb2---VO2+ --VPb2-2-
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Abstract
Electronic structures and absorption spectra for perfect PbWO4 (PWO) crystals and the crystal containing aggregated defectVPb2---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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