Electronic Structures of PbMoO 4 Crystals with F-Type Colour Centres

Electronic structures of PbMoO 4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F + centres have donor energy levels in the forbidden band. The optical transition energies are 2.166 eV and 2.197 eV, respectively, corresponding to the 580 nm absorption bands in PbMoO 4 crystal. The 580 nm absorption band in PbMoO 4 is originated from the F-type colour centres.