Ab-initio study of the beta Fe2O3 phase

Abstract

We present first-principles results on the electronic and magnetic properties of the cubic bulk $\beta$-phase of iron(III) oxide (Fe$_2$O$_3$). Given that all Fe-Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground state. We have analyzed the possible magnetic phases of the $\beta$-phase among which there are ferrimagnets, altermagnets and Kramers antiferromagnets. While the $\alpha$-phase is an altermagnet and the $\gamma$-phase is a ferrimagnet, we conclude that the magnetic ground state for the bulk $\beta$-phase of Fe$_2$O$_3$ is a Kramers antiferromagnet, moreover, we find that close in energy there is a bulk d-wave altermagnetic phase. We report the density of states and the evolution band gap as a function of the electronic correlations, for suitable values of the Coulomb repulsion the system is a charge-transfer insulator with an indirect band gap of 1.5 eV. As the opposite to the $\gamma$-phase, the magnetic configuration between first-neighbor of the same kind is always antiferromagnetic while the magnetic configuration between Fe$_a$ and Fe$_b$ is ferro or antiferro. In this magnetic arrangement, first-neighbor interactions cancel out in the mean-field estimation of the N\'eel temperature, leaving second-neighbor magnetic exchanges as the primary contributors, resulting in a N\'eel temperature lower than that of other phases. Our work paves the way toward the ab initio study of nanoparticles and alloys for the $\beta$-phase of Fe$_2$O$_3$.