Local distortion and zero-field splittings of 3d 5 ions in oxide crystals

A lattice relaxation model is employed to calculate the distorted ligand positions of Mn 2+ and Fe 3+ doped in cubic sites of some alkaline-earth metal oxides and the non-cubic sites of Fe 3+ :MgO as well. A superposition model analysis is then carried out for the spin parameters of the 6 S 5/2 ground-state zero-field splittings of both 3d 5 ions. A consistent set of intrinsic parameters is obtained which gives good predictions for the spin parameters of Fe 3+ in non-cubic sites of MgO and Mn 2+ in the C 3i site of some garnets.