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

S. Chadov, D. Schärf, G. H. Fecher +3

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…