摘要
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-Xa） method. The calculated results show that F and F＋ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV and 2.197eV, respectively, corresponding to the 580nm absorption bands in PbMoO4 crystal. The 580nm absorption band in PbMoO4 is originated from the 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-Xa） method. The calculated results show that F and F＋ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV and 2.197eV, respectively, corresponding to the 580nm absorption bands in PbMoO4 crystal. The 580nm absorption band in PbMoO4 is originated from the F-type colour centres.
