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dc.contributor.authorSANVITO, STEFANOen
dc.date.accessioned2014-01-28T15:48:41Z
dc.date.available2014-01-28T15:48:41Z
dc.date.issued2013en
dc.date.submitted2013en
dc.identifier.citationMaria Stamenova and Stefano Sanvito, Dynamical exchange interaction from time-dependent spin density functional theory, Physical Review B, 88, 10, 2013, 104423-en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/67935
dc.descriptionPUBLISHEDen
dc.description.abstractWe report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction JS1?S2. By analyzing individual localized-spin trajectories, extracted from the spin-density evolution, we demonstrate a practical method for evaluating the effective Heisenberg exchange coupling constant J from first-principles simulations. We find that J, extracted in such a dynamical way, agrees quantitatively with that calculated by the standard density functional theory broken-symmetry scheme.en
dc.description.sponsorshipThis work has been sponsored by the the European Union under the Cronos project (No. 280879). The authors wish to acknowledge the SFI/HEA-funded Irish Centre for High- End Computing (ICHEC) for the provision of computational facilities and support.en
dc.format.extent104423en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseries88en
dc.relation.ispartofseries10en
dc.rightsYen
dc.subjectPhysicsen
dc.titleDynamical exchange interaction from time-dependent spin density functional theoryen
dc.typeJournal Articleen
dc.contributor.sponsorEuropean Union (EU)en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.rssinternalid89878en
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.88.104423en
dc.contributor.sponsorGrantNumberE12480en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://prb.aps.org/abstract/PRB/v88/i10/e104423en


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