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dc.contributor.authorEDERER, CLAUDE
dc.date.accessioned2009-07-07T15:16:59Z
dc.date.available2009-07-07T15:16:59Z
dc.date.issued2004
dc.date.submitted2004en
dc.identifier.citationRamesha, K., Seshadri, R., Ederer, C., He, T., Subramanian, M.A. 'Experimental and computational investigation of structure and magnetism in pyrite Co1-xFexS2: Chemical bonding and half-metallicity' in Physical Review B - Condensed Matter and Materials Physics, 70, (21), 2004, pp 1-8en
dc.identifier.otherY
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/31413
dc.descriptionPUBLISHEDen
dc.description.abstractBulk samples of the pyrite chalcogenide solid solutions Co1?xFexS2 s0?x?0.5d, have been prepared and their crystal structures and magnetic properties studied by x-ray diffraction and SQUID magnetization measurements. Across the solution series, the distance between sulfur atoms in the persulfide sS2 2?d unit remains nearly constant. First principles electronic structure calculations using experimental crystal structures as inputs point to the importance of this constant S-S distance, in helping antibonding S-S levels pin the Fermi energy. In contrast hypothetical rock-salt CoS is not a good half metal, despite being nearly isostructural and isoelectronic. We use our understanding of the Co1?xFexS2 system to make some prescriptions for new half-metallic ferromagnetic.en
dc.description.sponsorshipWe thank J. Gopalakrishnan for pointing us towards CoS2 and Ryan Hummel (IGERT undergraduate intern) for help with sample preparation. Discussions with, and help from Ole Andersen, Nicola Spaldin, Kiril Katsov, and Pio Baettig are gratefully acknowledged. This work was partially supported by the MRL program of the National Science Foundation under the Award No. DMR00-80034, including a seed grant. C.E. thanks Nicola Spaldin and the Materials Research Laboratory for support.en
dc.format.extent1-8en
dc.format.extent390112 bytes
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.ispartofseriesPhysical Review B - Condensed Matter and Materials Physicsen
dc.relation.ispartofseries70en
dc.relation.ispartofseries21en
dc.rightsYen
dc.subjectPhysicsen
dc.titleExperimental and computational investigation of structure and magnetism in pyrite Co1-xFexS2: Chemical bonding and half-metallicityen
dc.typeJournal Articleen
dc.contributor.sponsorNational Science Foundation
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/edererc
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.70.214409


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