Electronic structure, localization, and spin-state transition in Cu-substitutedFeSe:Fe1−xCuxSe

We report density-functional studies of the ${\text{Fe}}_{1\ensuremath{-}x}{\text{Cu}}_{x}\text{Se}$ 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 crossover from a weak moment itinerant system to a local moment magnet at $x\ensuremath{\approx}0.12$. We associate this with the experimentally observed jump near this concentration. Our results are …