摘要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.
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.
LIU Ting-Yu;ZHANG Qi-Ren;ZHUANG Song-Lin. First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2---VO2+ --VPb2-]2-[J]. 中国物理快报, 2007, 24(8): 2361-2364.
LIU Ting-Yu, ZHANG Qi-Ren, ZHUANG Song-Lin. First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2---VO2+ --VPb2-]2-. Chin. Phys. Lett., 2007, 24(8): 2361-2364.
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