The electronic structures, dielectric functions and absorption spectra for the

CaMoO4 crystal with and without oxygen vacancy VO

2+ were calculated using the

CASTEP code with the lattice structure optimized. The calculated results indicate

that the optical properties of the crystal showed anisotropy and its optical

symmetry coincides with the lattice structure geometry of the crystal. The

calculated absorption spectra indicated that the perfect crystal does not display absorption band in the visible and near-ultraviolet range. However, in this range,

the absorption spectra of the crystal containing VO

2+ exhibited one peak at about

1.84eV (673nm). It was suggested that the 680nm absorption band was related to

the existence of VO

2+ in the crystal.

Optical Polarized Properties Related to the Oxygen Vacancy in the CaMoO4

Crystal. T.Liu, J.Chen, F.Yan: Journal of Luminescence, 2009, 129[2], 101-4