The electronic structure of CaMoO4 crystal containing O vacancy with the optimized lattice structure was studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results indicate that the O vacancy causes the appearance of the 4d state of Mo in the forbidden band. The optical transition energy from the 2p state of O to the 4d state of Mo was 2.23eV, corresponding to the 557nm absorption band, which was very close to the experimental results. The F and F+ centers have donor energy levels and they occur in the forbidden band below the conduction band at 0.8 and 1.3eV, respectively.

Study of the Electronic Structures of CaMoO4 Crystal Related to Oxygen Vacancy. C.Pu, T.Liu, Q.Zhang: Physica Status Solidi B, 2008, 245[8], 1586-9