An experimental and computational investigation of structure and magnetism in pyrite Co$_{1-x}$Fe$_x$S$_2$: Chemical bonding and half-metallicity

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dc.creatorRamesha, K.
dc.creatorSeshadri, Ram
dc.creatorEderer, Claude
dc.creatorHe, Tao
dc.creatorSubramanian, M. A.
dc.date2004-04-27
dc.date.accessioned2026-07-25T15:34:33Z
dc.descriptionBulk samples of the pyrite chalcogenide solid solutions Co$_{1-x}$Fe$_x$S$_2$ 0 <= x <= 0.5, 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 (S$_2^{2-}$) 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 Co$_{1-x}$Fe$_x$S$_2$ system to make some prescriptions for new ferromagnetic half-metals.
dc.description8 pages including 9 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0404660
dc.identifierhttp://arxiv.org/abs/cond-mat/0404660
dc.identifierPhys. Rev. B 70 (2004) 214409(1-8).
dc.identifierdoi:10.1103/PhysRevB.70.214409
dc.identifier.urihttps://dspace.dare.co.zw/handle/123456789/35041
dc.subjectMaterials Science
dc.titleAn experimental and computational investigation of structure and magnetism in pyrite Co$_{1-x}$Fe$_x$S$_2$: Chemical bonding and half-metallicity
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