Electronic structures and absorption spectra for perfect PbWO4 crystals and for crystals containing the aggregate defect, [VPb2-–VO2+–VPb2-]2-, were calculated by using density functional theory with the lattice structure optimized. The calculated absorption spectra of the PbWO4 crystal containing the aggregate defect exhibited 2 absorption bands which peaked at 1.90eV (650nm) and 3.02eV (410nm). It was predicted that the 420 and 680nm bands were related to the existence of the aggregate defect [VPb2-–VO2+–VPb2-]2- in the PbWO4 crystal.

First-Principles Studies on Electronic Structures and Absorption Spectra of PbWO4 Crystals with Defect [VPb2-–VO2+–VPb2-]2-. T.Y.Liu, Q.R.Zhang, S.L.Zhuang: Chinese Physics Letters, 2007, 24[8], 2361-4