Electronic structures of PbWo(4) crystal calculated in terms of density functional theory

The electronic structure of PbWO4 crystal is studied with the relativistic self-consistent discrete variational embedded cluster method in the framewo rk of density functional theory. The results show that the valence band is mainly made up of O2p with a certain amount of W5d component, and the condu ction band is mainly made up of the hybrid states of W5d and O2p. The botto m of the conduction band is first found to be occupied by a narrow Pb6p(1/2 ) state. The band gap and the width of valence band are around 4.8 and 4.0 eV, respectively. The results can successfully interpret the reflective spe ctrum of the crystal. The mechanism of the blue luminescence of the crystal is discussed.