Exchange coupling in transition metal monoxides: Electronic structure calculations

An ab initio study of magnetic-exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band-structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neacuteel temperatures T-N and spin-wave dispersions are calculated. The Neacuteel temperatures are obtained using mean-field approximation, random-phase approximation and Monte Carlo simulations. The pressure dependence of T-N is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.