Effect of Sb doping on 112 Fe based superconductors: Density functional theory study

Abstract

The effect of Sb doping at As-chain site of the recently discovered 112 (i.e., CaFeAs2) iron based superconductors is studied with density functional theory based ab-initio electronic structure calculation. Our electronic structure calculation shows that there is an enhancement of As partial density of states in Sb doped 112 compounds. Thus, there exist possibility of enhanced superconductivity in Sb and rare earth co-doped 112 superconductors. Further our first principles calculation also reveals the fact that enhancement in As partial density of states for Sb doping in different rare earth doped 112 compounds is also different.