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Abstract:
We report density-functional studies of the Fe1-xCuxSe alloy done using
supercell and coherent-potential approximation methods. Magnetic
behavior was investigated using the disordered local moment approach. We
find that Cu occurs in a nominal d(10) configuration and is highly
disruptive to the electronic structure of the Fe sheets. This would be
consistent with a metal-insulator transition due to Anderson
localization. We further find a strong crossover from a weak moment
itinerant system to a local moment magnet at x approximate to 0.12. We
associate this with the experimentally observed jump near this
concentration. Our results are consistent with the characterization of
this concentration-dependent jump as a transition to a spin glass.
