Physics – Condensed Matter – Materials Science
Scientific paper
2004-04-27
Phys. Rev. B 70 (2004) 214409(1-8).
Physics
Condensed Matter
Materials Science
8 pages including 9 figures
Scientific paper
10.1103/PhysRevB.70.214409
Bulk 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.
Ederer Claude
He Tao
Ramesha K.
Seshadri Ram
Subramanian M. A.
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