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dc.contributor.authorSANVITO, STEFANOen
dc.contributor.authorARCHER, THOMAS DAVIDen
dc.date.accessioned2011-06-28T14:57:00Z
dc.date.available2011-06-28T14:57:00Z
dc.date.issued2011en
dc.date.submitted2011en
dc.identifier.citationFranchini, C, Archer, T, He, JG, Chen, XQ, Filippetti, A, Sanvito, S, Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba), Physical Review B - Condensed Matter and Materials Physics, 83, 22, 2011, 220402en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/57321
dc.descriptionPUBLISHEDen
dc.description.abstractThe evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca, Sr, Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory and Monte Carlo simulations. When compared to the most widely studied 3d perovskites the large spatial extent of the 4d shells and their relatively strong hybridization with oxygen weaken the tendency to form Jahn-Teller like orbital ordering. This strengthens the superexchange interaction. The resulting insulating G-type antiferromagnetic ground state is characterized by large superexchange coupling constants (26?35 meV) and Neel temperatures (750?1200 K). These monotonically increase as a function of the R ionic radius due to the progressive enhancement of the volume and the associated decrease of the cooperative rotation of the TcO6 octahedra.en
dc.description.sponsorshipThis work was supported by the EU-FP7 within the EU-INDIA project ATHENA. Supercomputer time was provided by the Vienna Scientific Cluster. C. F. acknowledges grant support from the CAS (Fellowship for Young International Scientists) and the NSFC (Grant No. 51050110444). We are grateful to B.-J. Kennedy for sharing with us the unpublished low-temperature structural data.en
dc.format.extent220402en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review B - Condensed Matter and Materials Physicsen
dc.relation.ispartofseries83en
dc.relation.ispartofseries22en
dc.rightsYen
dc.subjectParticles and fields physicsen
dc.subject4d perovskitesen
dc.titleExceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)en
dc.typeJournal Articleen
dc.contributor.sponsorEuropean Commissionen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/archerten
dc.identifier.rssinternalid73828en
dc.relation.ecprojectidinfo:eu-repo/grantAgreement/EC/FP7/245121
dc.rights.ecaccessrightsOpenAccess
dc.contributor.sponsorGrantNumber245121
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.83.220402en


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