Electronic properties of excess Cr in FeCrxSe alloy

Abstract

Abstract We have studied the effects of transition-metal Cr in excess on the electronic and magnetic properties of FeCr x Se (x = 0.0, 0.01, 0.02, 0.03, 0.04, 0.05, 0.10) alloys. We have used density functional based method Korringa–Kohn–Rostoker atomic sphere approximation within the coherent potential approximation to calculate the densities of states (DOS), band structures and Fermi surfaces (FS) of these alloys. Our calculations show that these alloys ( FeCr x Se ) are non-magnetic. Our unpolarized calculations show a subtle change in terms of density of states, band structure and Fermi surface with respect to the pure FeSe. We have also estimated bare Sommerfeld constant, electron–phonon coupling constant and the superconducting transition temperature T c for these alloys, which were found to be in good agreement with experiments.