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dc.contributor.authorSANVITO, STEFANOen
dc.contributor.authorRUNGGER, IVANen
dc.date.accessioned2014-02-03T14:27:37Z
dc.date.available2014-02-03T14:27:37Z
dc.date.issued2009en
dc.date.submitted2009en
dc.identifier.citationC.D. Pemmaraju, I. Rungger, and S. Sanvito, Ab initio calculation of the biasdependent transport properties of Mn12 molecules, Physical Review B, 80, 2009, 104422en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/67978
dc.descriptionPUBLISHEDen
dc.description.abstractThe bias-dependent transport properties of a device constructed by sandwiching a Mn 12 single molecule magnet between gold electrodes are investigated within an ab initio framework combining the nonequilibrium Green?s function approach with density-functional theory. The self-consistently calculated current-voltage, I - V , curves exhibit characteristic negative differential resistances. These originate from the interplay between elec- tron localization and the rehybridization of the Mn 12 molecular levels in an external electric field. Interestingly, such features in the transport are sensitive to the internal spin configuration of the molecule. This may therefore enable one to infer the internal spin state of the molecule from a detailed knowledge of the I - Ven
dc.description.sponsorshipWe thank Greg Szluncheski for interesting discussions and Roberta Sessoli for having driven our attention towards Mn 12 and for having provided us with crystallographic data on Mn 12 . This work is sponsored by Science Foundation of Ireland Grants No. 07/IN.1/I945 and No. 07/RFP/ PHYF235 and by the European Union Grant No. SpiDME EC-FP6 NEST . Computational resources have been pro- vided by the HEA IITAC project managed by the Trinity Centre for High Performance Computing and by the Irish Center for High-End Computingen
dc.format.extent104422en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseries80en
dc.rightsYen
dc.subjectPhysicsen
dc.titleAb initio calculation of the biasdependent transport properties of Mn12 moleculesen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.rssinternalid64317en
dc.relation.ecprojectidinfo:eu-repo/grantAgreement/EC/FP7/07/IN.1/I945
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://prb.aps.org/abstract/PRB/v80/i10/e104422en
dc.contributor.sponsorEuropean Union (EU)en
dc.contributor.sponsorGrantNumberSpiDME EC-FP6 NESTen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorGrantNumber07/RFP/ PHYF235en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorGrantNumber07/IN.1/I945en


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