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Bulk samples of the pyrite chalcogenide solid solutions Co$_{1-x}$Fe$_x$S$_2$0 <= x <= 0.5, have been prepared and their crystal structures and magneticproperties studied by X-ray diffraction and SQUID magnetization measurements.Across the solution series, the distance between sulfur atoms in the persulfide(S$_2^{2-}$) unit remains nearly constant. First principles electronicstructure calculations using experimental crystal structures as inputs point tothe importance of this constant S-S distance, in helping antibonding S-S levelspin the Fermi energy. In contrast hypothetical rock-salt CoS is not a good halfmetal, despite being nearly isostructural and isoelectronic. We use ourunderstanding of the Co$_{1-x}$Fe$_x$S$_2$ system to make some prescriptionsfor new ferromagnetic half-metals.Comment: 8 pages including 9 figure

physical review. b, condensed matter and materials physics

Experimental and computational investigation of structure and magnetism in pyrite<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Co</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">Fe</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: Chemical bonding …

Experimental and computational investigation of structure and magnetism in pyriteCo1−xFexS2: Chemical bonding …