dc.contributor.author | SANVITO, STEFANO | en |
dc.contributor.author | ARCHER, THOMAS DAVID | en |
dc.date.accessioned | 2011-06-28T14:57:00Z | |
dc.date.available | 2011-06-28T14:57:00Z | |
dc.date.issued | 2011 | en |
dc.date.submitted | 2011 | en |
dc.identifier.citation | Franchini, 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, 220402 | en |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/57321 | |
dc.description | PUBLISHED | en |
dc.description.abstract | The 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.sponsorship | This 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 We are grateful to B.-J. Kennedy for sharing with us the unpublished low-temperature structural data.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.extent | 220402 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
dc.relation.ispartofseries | 83 | en |
dc.relation.ispartofseries | 22 | en |
dc.rights | Y | en |
dc.subject | Particles and fields physics | en |
dc.subject | 4d perovskites | en |
dc.title | Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba) | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | European Commission | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/archert | en |
dc.identifier.rssinternalid | 73828 | en |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/245121 | |
dc.rights.ecaccessrights | OpenAccess | |
dc.contributor.sponsorGrantNumber | 245121 | |
dc.identifier.rssuri | http://dx.doi.org/10.1103/PhysRevB.83.220402 | en |