Anatomy of perpendicular magnetic anisotropy in Fe/MgO magnetic tunnel junctions: First principles insight

TL;DR

This study uses first-principles calculations to reveal the microscopic origins of perpendicular magnetic anisotropy in Fe/MgO magnetic tunnel junctions, showing that anisotropy propagates into the bulk and depends on orbital character and Fe thickness.

Contribution

It provides a detailed microscopic understanding of PMA in Fe/MgO junctions, highlighting the propagation of anisotropy into the bulk and the orbital-dependent behavior, which was not previously well understood.

Findings

PMA originates beyond interface hybridization effects.

Anisotropy energy propagates into the bulk with oscillatory behavior.

PMA oscillates with Fe thickness, peaking at 3.6 mJ/m².

Abstract

Using first-principles calculations, we elucidate microscopic mechanisms of perpendicular magnetic anisotropy (PMA)in Fe/MgO magnetic tunnel junctions through evaluation of orbital and layer resolved contributions into the total anisotropy value. It is demonstrated that the origin of the large PMA values is far beyond simply considering the hybridization between Fe-3d$ and O-2p orbitals at the interface between the metal and the insulator. On-site projected analysis show that the anisotropy energy is not localized at the interface but it rather propagates into the bulk showing an attenuating oscillatory behavior which depends on orbital character of contributing states and interfacial conditions. Furthermore, it is found in most situations that states with $d_{yz(xz)}$ and $d_{z^2}$ character tend always to maintain the PMA while those with $d_{xy}$ and $d_{x^2-y^2}$ character tend to favor the in-plane anisotropy. It is also found that while MgO thickness has no influence on PMA, the calculated perpendicular magnetic anisotropy oscillates as a function of Fe thickness with a period of 2ML and reaches a maximum value of 3.6 mJ/m$^2$.