How ferromagnetic plane drives magnetocrystalline anisotropy in antiferromagnetic CoO and FeO

Abstract

In this study we present a theoretical investigation of the role that ferromagnetic plane (111) plays in the formation of magnetocrystalline anisotropy (MCA) effects in CoO and FeO monoxides. For this purpose, a first-principles calculations of the electronic structure is performed within the GGA$+U$ approach. Based on the low-energy model in the Wannier functions basis, the MCA energy angular profile and the isotropic exchange environment of the transition metal atom are estimated using $\bf{k}$-dependent Green's functions. We have revealed a clear regularity in the direction of the easy and hard axes in both systems as lying in the (111) plane or along [111]. While for CoO the easy / hard axis orientation is (111) / [111], for FeO it appears reversed and thus emphasises the fundamental importance of (111) as the geometrical driver of the magnetism in the crystals. The identification of the contributions that individual sublattices make to the MCA energy allowed us to reveal the decisive role of the electron hopping mechanisms in easy axis orientation. Considering the MCA and exchange environment with orbital decomposition in CoO and FeO under directional pressure in the (111) plane and along [111] showed a direct interrelation between the ferro- and antiferromagnetic contributions to the exchange environment and the energetic stability of the easy axis.