Stoner factors of doped 122 Fe-based superconductors: First principles results

A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe2As2, SrFe2As2) of Fe-based superconductors is presented. Our first principles electronic structure calculations reveal that for Co/Ru (electron or iso-electronic) doping at Fe sites or P doping at As sites result in a reduction of Stoner factor with increasing doping concentration. On the contrary, in case of Na/K (hole) doping at the Ba sites, Stoner factor is enhanced for higher doping concentrations. This may be considered as an indicator of elevation of “magnetic fluctuation” in these systems. We find that the Stoner factor uniquely follows the variation of the pnictide height zAs/FeAs bond length with various kinds of doping. Our calculated Fermi surfaces explicate the diversities in the behaviour of Stoner factors for various doped 122 systems; larger degree of Fermi surface nesting, larger the value of Stoner factor and vice versa.