Exchange coupling in transition metal monoxides: Electronic structure calculations

Abstract

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 N\'eel temperatures ${T}_{N}$ and spin-wave dispersions are calculated. The N\'eel 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.