Excess of manganese in an iron-based superconductor: a first-principles study of its electronic, magnetic and superconducting properties

Abstract

Alloying and doping have always been an effective way of improving the properties of materials—be it electronic, magnetic or superconducting. In this direction, we present a first-principles investigation of the electronic, magnetic and superconducting properties of the systems (where x = 0.0, 0.01, 0.02 and 0.03). The calculations were performed using the Korringa–Kohn–Rostoker (KKR) atomic sphere approximation (ASA). In order to treat the disorder, we employed the coherent-potential approximation (CPA) into the KKR method. We performed both unpolarized and spin-polarized calculations and found that these systems are close to being magnetic. The results have been analyzed in terms of the density of states (DOS), electronic band structures, Fermi surfaces and the superconducting transition temperature Tc. We find that there are no significant changes in the shape of the Fermi surfaces in unpolarized calculations with respect to pure FeSe, but in spin-polarized calculations, the excess of the transition-metal Mn atoms substantially modifies the Fermi surface compared with the parent FeSe and compounds. We have also estimated the value of electron–phonon mass enhancement factor λ which is the sum of the electron–phonon coupling constant as well as the electron–electron interaction. Using λ, we have calculated the superconducting transition temperature Tc for the Mn doped superconductor. The calculated Tc are in good agreement with the experimental results. Additionally, Hopfield parameters are also calculated from the charge self-consistent potential using the KKR–ASA–CPA method for understanding the trend of Tc and DOS at Fermi energy.