Decoding 122-Type Iron-Based Superconductors: A Comprehensive Simulation of Phase Diagrams and Transition Temperatures

Abstract: Iron-based superconductors, a cornerstone of low-temperature physics, have been the subject of numerous theoretical models aimed at deciphering their complex behavior. In this study, we present a comprehensive approach that amalgamates several existing models and incorporates experimental data to simulate the superconducting phase diagrams of the principal 122-type iron-based compounds. Our model considers a multitude of factors including the momentum dependence of the superconducting gap, spin-orbital coupling, antiferromagnetism, spin density wave, induced XY potential on the tetrahedral structure, and electron-phonon coupling. We have refined the electron-phonon scattering matrix using experimental angle-resolved photoemission spectroscopy (ARPES) data, ensuring that all electrons pertinent to iron-based superconductivity are accounted for. This innovative approach allows us to calculate theoretical critical temperature Tc values for Ba1-xKxFe2As2, CaFe2As2 and SrFe2As2 as functions of pressure. These calculated values exhibit remarkable agreement with experimental findings. Furthermore, our model predicts that MgFe2As2 remains non-superconducting irrespective of the applied pressure. Given that 122-type superconductivity at low pressure or low doping concentration has been experimentally validated, our combined model serves as a powerful predictive tool for generating superconducting phase diagrams at high pressure. This study underscores that the high transition temperatures and the precise doping and pressure dependence of iron-based superconductors are intrinsically linked to an intertwined mechanism involving a strong interplay between structural, magnetic and electronic degrees of freedom.