Superconductivity on the verge of electronic topological transition in Fe based superconductors

Abstract

A comprehensive first principles study on the electronic topological transition in a number of 122 family of Fe based superconductors is presented. Doping as well as temperature driven Lifshitz transitions are predicted from ab-initio simulations in a variety of Fe based superconductors that are consistent with experimental findings. In all the studied compounds the Lifshitz transitions are consistently found to take place at a doping concentration just around where superconductivity is known to acquire the highest Tc and magnetism disappears. This indicates the intriguing heed to the inter-relationship between superconductivity and Lifshitz transition in Fe-based 122 materials. Systematically, the Lifshitz transition occurs (above certain threshold doping) in some of the electronic Fermi surfaces for hole doped 122 compounds, whereas in hole Fermi surfaces for electron as well as iso-electronic doped 122 compounds. Temperature driven Lifshitz transition is found to occur in the iso-electronic Ru-doped BaFe2As2 compounds. A systematic study of Fermi surface area e.g., variations of (i) areas of each individual Fermi surfaces, (ii) sum total areas of all the electron Fermi Surfaces, (iii) sum total areas of all the hole Fermi Surfaces, (iv) sum total areas of all the five Fermi Surfaces, (v) difference of all hole and all electron Fermi surface areas as a function of doping is a rare wealth of information that can be verified by the de Haas-van Alphen and allied effects (i.e. , Shubnikov-de Haas effect) are presented. Fermi surface area are found to carry sensitivity of topological modifications more acutely than the band structures and can be used as a better experimental tool to identify ETT/LT.