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dc.contributor.authorFerrón, A.-
dc.contributor.authorDelgado Ferrer, F.-
dc.contributor.authorFernández-Rossier, J.-
dc.date.accessioned2016-09-06T06:53:06Z-
dc.date.available2016-09-06T06:53:06Z-
dc.date.issued2015-
dc.identifierdoi: 10.1088/1367-2630/17/3/033020-
dc.identifierissn: 1367-2630-
dc.identifier.citationNew Journal of Physics 17: 033020 (2015)-
dc.identifier.urihttp://hdl.handle.net/10261/136351-
dc.descriptionContent from this work may be used under the terms of the Creative Commons Attribution 3.0 licence.-
dc.description.abstractA method to calculate the effective spin Hamiltonian for a transition metal impurity in a non-magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In the first step we calculate the electronic structure employing standard density functional theory (DFT), based on generalized gradient approximation (GGA), using plane waves as a basis set. The corresponding basis of atomic-like maximally localized Wannier functions is derived and used to represent the DFT Hamiltonian, resulting in a tight-binding model for the atomic orbitals of the magnetic impurity. The third step is to solve, by exact numerical diagonalization, the N electron problem in the open shell of the magnetic atom, including both effects of spin-orbit and Coulomb repulsion. Finally, the low energy sector of this multi-electron Hamiltonian is mapped into effective spin models that, in addition to the spin matrices S, can also include the orbital angular momentum L when appropriate. We successfully apply the method to Fe in MgO, considering both the undistorted and Jahn-Teller (JT) distorted cases. Implications for the influence of Fe impurities on the performance of magnetic tunnel junctions based on MgO are discussed.-
dc.description.sponsorshipAF acknowledges funding from the European Union’s Seventh Framework Programme for research, technological development and demonstration, under the PEOPLE programme, Marie Curie COFUND Actions, grant agreement number 600375 and CONICET. JFR acknowledges financial support by Generalitat Valenciana (ACOMP/2010/070), Prometeo, and MEC-Spain (FIS2013-47328-C2-2-P).-
dc.publisherInstitute of Physics Publishing-
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/600375-
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-47328-C2-2-P-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.subjectMagnetic tunnel junction-
dc.subjectMagnetism-
dc.subjectWannier-
dc.subjectSpin Hamiltonian-
dc.subjectDensity functional theory-
dc.titleDerivation of the spin Hamiltonians for Fe in MgO-
dc.typeartículo-
dc.identifier.doi10.1088/1367-2630/17/3/033020-
dc.relation.publisherversionhttp://dx.doi.org/10.1088/1367-2630/17/3/033020-
dc.date.updated2016-09-06T06:53:06Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066spa-
dc.rights.licensehttp://creativecommons.org/licenses/by/3.0/-
dc.contributor.funderEuropean Commission-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.contributor.funderConsejo Nacional de Investigaciones Científicas y Técnicas (Argentina)-
dc.contributor.funderGeneralitat Valenciana-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100002923es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003359es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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