Abstract
AbstractThe electronic structure of CaMoO4 crystal containing oxygen vacancy with the optimized lattice structure is 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 oxygen vacancy causes the appearance of the 4d state of molybdenum in the forbidden band. The optical transition energy from the 2p state of oxygen to the 4d state of molybdenum is 2.23 eV, corresponding to the 557 nm absorption band, which is 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 eV and 1.3 eV, respectively. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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