A THEORETICAL INVESTIGATION OF THE ZERO-FIELD SPLITTING PARAMETERS FOR AN MN2+ CENTER IN A BIVO4 SINGLE-CRYSTAL

The zero-field Splitting (ZFS) parameters D, E and F for an Mn2+ centre in a BiVO4 single crystal are calculated using the point-charge electrostatic model and the superposition model. The calculated ZFS parameters at the Bi and V sites are compared with the experimental values for Mn2+. The calculated second-order axial and rhombic ZFS parameters at the Bi site turn out to be similar to those from experiment. The superposition model and the point-charge model give similar results. This supports the notion that the Mn2+ impurity substitutes for the Bi3+ ion in BiVO4.