Electronic structures of PbMoO4 crystals with F-type colour centres

Electronic structures of PbMoO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational (DV-X alpha) 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 PbMoO4 crystal. The 580 nm absorption band in PbMoO4 is originated from the F-type colour centres.