Electronic structure and luminescence mechanisms in ZnMoO4 crystals.

Calculations of the band structure, partial densities of states and optical spectra of permittivity, reflectivity and absorption of perfect ZnMoO(4) crystal were performed using the full-potential linear-augmented-plane-wave method. It is shown that the calculated reflectivity spectra reproduce the main features of corresponding experimental spectra in the fundamental absorption region. The bandgap value of ZnMoO(4) is estimated as E(g) = 4.