First-principles study on electronic structures of BaWO4 crystals containing F-type color centers Original Research Article

The electronic structures of BaWO4 crystals containing F-type color centers are studied within the framework of the fully relativistic self-consistent Dirac–Slater theory, using a numerically discrete variational (DV-Xα) method. It is concluded that F and F+ color centers have donor energy level in the forbidden band. The optical transition energies are 2.449 and 3.101 eV, which correspond to the 507 and 400 nm absorption bands, respectively. It is predicted that 400–550 nm absorption bands originate from the F and F+ color centers in BaWO4 crystals.