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-Xα) method. The calculated results show that F and F⁺ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV 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.