dc.contributor.author | EDERER, CLAUDE | |
dc.date.accessioned | 2009-07-07T15:16:59Z | |
dc.date.available | 2009-07-07T15:16:59Z | |
dc.date.issued | 2004 | |
dc.date.submitted | 2004 | en |
dc.identifier.citation | Ramesha, 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 1-8 | en |
dc.identifier.other | Y | |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/31413 | |
dc.description | PUBLISHED | en |
dc.description.abstract | Bulk 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.sponsorship | We 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.extent | 1-8 | en |
dc.format.extent | 390112 bytes | |
dc.format.mimetype | application/pdf | |
dc.language.iso | en | en |
dc.publisher | American Physical Society | en |
dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
dc.relation.ispartofseries | 70 | en |
dc.relation.ispartofseries | 21 | en |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.title | Experimental and computational investigation of structure and magnetism in pyrite Co1-xFexS2: Chemical bonding and half-metallicity | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | National Science Foundation | |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/edererc | |
dc.identifier.rssuri | http://dx.doi.org/10.1103/PhysRevB.70.214409 | |