Quantum transport modeling of Fe/MgO/Fe magnetic tunnel junction with FeO$_{0.5}$ buffer layer: the effects of correlations

Abstract

We report \textit{ab initio} simulations of quantum transport properties of Fe/MgO/Fe trilayer structures with FeO$_{0.5}$ buffer iron oxide layer, where on-site Coulomb interaction is explicitly taken into account by local density approximation + Hubbard \textit{U} approach. We show that on-site Coulomb repulsion in the iron-oxygen layer can cause a dramatic drop of the tunnel magnetoresistance of the system. We present an understanding of microscopic details of this phenomenon, connecting it to localization of the Fermi electrons of particular symmetry, which takes place in the buffer Fe-O layer, when on-site Coulomb repulsion is introduced. We further study the possible influence of the symmetry reduction in the buffer Fe-O layer on the transport properties of the Fe/MgO/Fe interface.