dc.contributor.author | RUNGGER, IVAN | en |
dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2014-01-29T10:27:22Z | |
dc.date.available | 2014-01-29T10:27:22Z | |
dc.date.issued | 2009 | en |
dc.date.submitted | 2009 | en |
dc.identifier.citation | X.Feng, O. Bengone, M. Alouani, S. Leb`egue, I. Rungger, and S. Sanvito, Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions, Phys. Rev. B, 79, 2009, 174414 | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.abstract | The relaxation of the interface structure of Fe/MgO
100
magnetic tunnel junctions predicted by density-
functional theory depends significantly on the choice of exchange and correlation functional. Bader analysis
reveals that structures obtained by relaxing the cell with the local spin-density approximation
LSDA
display
a different charge transfer than those relaxed with the generalized gradient approximation
GGA
. As a con-
sequence, the electronic transport is found to be extremely sensitive to the interface structure. In particular, the
conductance for the LSDA-relaxed geometry is about 1 order of magnitude smaller than that of the GGA-
relaxed one. Surprisingly, the effect of the exchange and correlation potential within both the LSDA and the
GGA has a little effect on the calculated transmission coefficient when applied to the same Fe/MgO/Fe
001
geometry. The high sensitivity of the electronic current to the details of the relaxed interface might explain the
discrepancy between the experimental and calculated values of magnetoresistance | en |
dc.description.sponsorship | X.F., O.B., M.A., and S.L. acknowledge an ANR grant
under Contract No. ANR-06-NANO-053, and I.R. and S.S.
thank Science Foundation of Ireland for financial support
Grants No. 07/IN.1/I945 and No. 07/RFP/PHYF235 | en |
dc.format.extent | 174414 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Phys. Rev. B | en |
dc.relation.ispartofseries | 79 | en |
dc.rights | Y | en |
dc.subject | density-functional theory | en |
dc.title | Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 64909 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.79.174414 | en |
dc.rights.ecaccessrights | OpenAccess | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.rssuri | http://prb.aps.org/abstract/PRB/v79/i17/e174414 | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | 07/RFP/PHYF235 | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | 07/IN.1/I945 | en |
dc.identifier.uri | http://hdl.handle.net/2262/67938 | |