Fermiology of 122 family of Fe-based superconductors: An ab initio study

Abstract

Fermiology of various 122 systems are studied through first principles simulation. Electron doping causes expansion of electron and shrinkage of hole Fermi pockets. Isovalent Ru substitution (upto 35%) makes no visible modification in the electron and hole like FSs providing no clue regarding the nature of charge carrier doping. However, in case of 32% P doping there are considerable changes in the hole Fermi surfaces (FSs). From our calculations, it is very clear that two dimensionality of FSs may favour electron pair scattering between quasi-nested FSs which has important bearings in various orders (magnetic, orbital, superconducting) present in Fe-based superconductors.