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
Physical Review B - Condensed Matter and Materials Physics 70 21
Bulk samples of the pyrite chalcogenide solid solutions Co1−xFexS2 s0øxø0.5d, 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
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