Non-empirical Study of Superconductivity in Alkali-doped Fullerides Based on Density Functional Theory for Superconductors

Abstract

We apply the density functional theory for superconductors (SCDFT) based on the local-density approximation (LDA) to alkali-doped fullerides A3C60 with the face-centered cubic structure. We evaluate the superconducting transition temperature (Tc) from first principles considering energy dependence of electron-phonon coupling, the mass renormalization, and the retardation effect. The calculated Tc=7.5, 9.0 and 15.7 K for A=K, Rb, Cs are approximately 60 % smaller than the experimentally observed values. Our results strongly suggest necessity to go beyond the framework of the Migdal-Eliashberg theory based on the LDA.