Electronic Structure, Localization and Spin-State Transition in Cu-substituted FeSe: Fe${}_{1-x}$Cu${}_x$Se

Abstract

We report density functional studies of the Fe${}_{1-x}$Cu${}_x$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 $d^{10}$ 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 cross over 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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• The drastic effect of the impurity scattering on the electronic and superconducting properties of Cu-doped FeSe
• Chalcogen Height Dependence of Magnetism and Fermiology in FeTe_xSe_{1-x}
• Strain effects on the electronic structure of the FeSe0.5Te0.5 superconductor
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• Enhanced low-energy magnetic excitations via suppression of the itinerancy in Fe0.98-zCuzTe0.5Se0.5
• Observation of non-Fermi liquid behavior in hole-doped LiFe${}_{1-x}$V${}_x$As
• Magnetic neutron scattering studies on the Fe-based superconductor system Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$
• Local breaking of four-fold rotational symmetry by short-range magnetic order in heavily overdoped Ba(Fe${}_{1-x}$Cu${}_x$)${}_2$As${}_2$
• Copper doping effects on the superconducting properties of Sm-based oxypnictides
• Impurity effect and suppression to superconductivity in Na(Fe${}_{0.97-x}$Co${}_{0.03}$T${}_x$)As (T=Cu, Mn)
• The role of correlations in the high-pressure phase of FeSe
• The electronic structure of Co-substituted $\text{Fe}\text{Se}$ superconductor probed by soft X-ray spectroscopy and density functional theory
• Magnetism and Superconductivity of S-substituted FeTe
• Electronic structure of ruthenium-doped iron chalcogenides
• Robustness of superconducting properties to transition metal substitution and impurity phases in Fe1-xVxSe