Electronic properties of excess Cr in FeCrxSeFeCrxSe alloy

• We have investigated the effects of excess Cr on the electronic structure of FeSe using KKR-ASA method within coherent-potential approximation in terms of changes in the DOS, PDOS, band structures, Fermi surface, bare Sommerfeld constant and the superconducting transition temperature.
• Many papers have been published in JPCM related to Fe-based superconductors both experimental and theoretical.
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We have studied the effects of transition-metal Cr in excess on the electronic and magnetic properties of FeCrxSeFeCrxSe (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 (FeCrxSe)(FeCrxSe) 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 TcTc for these alloys, which were found to be in good agreement with experiments.