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Abstract

Magnetic anisotropy is a key parameter to describe the exchange bias effect in heterostructures. In this paper, we describe explicit density functional calculations of the magnetic structure of an interface between the industrially critically antiferromagnetic material, IrMn, and Fe, which together form a simple ferromagnet-antiferromagnet heterostructure. Additionally, the magnetic anisotropy was evaluated for several terminations of the IrMn. It was found that the [111] surface had a perpendicular anisotropy of 1.62 meV/$\text{\AA}^2$, whereas the two possible [100] surfaces (Ir-rich and Mn-rich) had in-plane anisotropies of 0.13 meV/$\text{\AA}^2$ and 1.39 meV/$\text{\AA}^2$ respectively. The affect of the magnetic order of the easy and hard configurations were calculated and used to explain the relative values of the anisotropies.