title: Quantum transport modeling of the symmetric Fe/FeO0.5/MgO magnetic tunnel junction: the effects of correlations in the buffer layer.
abstract: We report ab initio simulations of quantum transport properties of Fe/MgO/Fe trilayer structures with FeO0.5 buffer iron oxide layer, where on-site Coulomb interaction is explicitly taken into account by local density approximation + Hubbard 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 electronic states 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.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Timoshevskii
authors.forename: Yibin
authors.initials: Y
authors.lastname: Hu
authors.forename: Étienne
authors.initials: É
authors.lastname: Marcotte
authors.forename: Hong
authors.initials: H
authors.lastname: Guo
mesh_terms: D002021:Buffers; D004581:Electronics / Q000295:instrumentation*; D004583:Electrons; D005290:Ferric Compounds / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008277:Magnesium Oxide / Q000737:chemistry*; D008280:Magnetics / Q000295:instrumentation*; D008956:Models, Chemical; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D002021:Buffers; D005290:Ferric Compounds; C000499:ferric oxide; D008277:Magnesium Oxide; D007501:Iron