First-principles study on the electronic structures and absorption spectra for Th4+: PbWO4 crystal

The electronic structures and absorption spectra for Th4+: PbWO4 have been calculated using density functional theory code CASTEP with the lattice structure optimized. It is shown by calculation that the visible range absorptions of the lead vacancy contained PWO crystal can be completely quenched by the doping of Th4+. The quenching of the 330, 360 and 420 nm absorption bands are discussed.