Theoretical studies of the EPR parameters for Ni2+ and Co+ in MgO

Abstract

The electron paramagnetic resonance (EPR) parameters (g factors and the hyperfine structure constants) for Ni2+ and Co+ in MgO are theoretically studied from the perturbation formulas of these parameters for a 3d8 ion in octahedral crystal-fields. In the computations, the ligand orbital and spin-orbit coupling contributions are taken into account using the cluster approach. The calculated EPR parameters are in good agreement with the experimental data. The larger g factor and the smaller magnitude of the hyperfine structure constant for Ni2+ as compared with those for Co+ can be attributed to the higher spin-orbit coupling coefficient and the lower dipolar hyperfine structure parameter of the former, respectively.