The electronic structures, dielectric functions, complex refractive index and absorption spectra for the PbWO4 crystal, with and without the O vacancy VO2+, were calculated by using the full-potential (linearized) augmented plane-wave plus local orbitals method with the lattice structure optimized. The calculated results indicated that the optical properties of the crystal exhibited anisotropy, and that its optical symmetry coincided with the lattice structure geometry of the crystal. The calculated absorption spectra indicated that the stoichiometric crystal did not exhibit absorption bands in the visible and near-ultraviolet ranges. In this range, the absorption spectra of the crystals containing VO2+ exhibited peaks at 3.35eV (370nm) and 2.95eV (420nm). It was revealed that the 350nm and 420nm absorption bands were related to the existence of VO2+ in the crystal.

Optical Polarized Properties Related to the Oxygen Vacancy Defect in the PbWO4 Crystal. T.Y.Liu, Q.R.Zhang, S.L.Zhuang: Chinese Physics, 2005, 14[6], 1142-6