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Electronic Structure Localization And Spin-state Transition In Cu-substituted FeSe: Fe1-xCuxSe

S. Chadov, D. Scharf, G. Fecher, C. Felser, L. Zhang, D. Singh
Published 2010 · Physics

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We report density-functional studies of the Fe{sub 1-x}Cu{sub x}Se 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{sup 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{approx}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.
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