Electronic Structures of PbWO 4 Crystals Containing F-Type Colour Centres

Electronic structures of PbWO4 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 bands. Their optical transition energies are 1.84 eV and 2.21 eV, respectively, which correspond to the 680 nm and 550 nm absorption bands. It is predicted that the 680 nm and 550 nm absorption bands originate from the F and F+ centres in PbWO4 crystals.