First-principles study on electronic structures of BaMoO4 crystals containing F and F color centers

The electronic structures of perfect crystals of barium molybdate (BaMoO₄) and of crystals containing F and F⁺ color centers are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory by using the numerically discrete variational (DV-Xα) method. The calculated results suggest that the donor energy level of the F center as well as F⁺ center is located within the band gap. The respective optical transition energies are 1.86 eV and 2.105 eV corresponding to the wavelength of the absorption band of 668 nm and 590 nm. It is therefore suggested that these bands are originate from the F and F⁺ centers in the crystal.