A first-principles study of theoretical superconductivity on RbH by doping without applied pressure

Abstract

Abstract The structural, electronic, lattice dynamics, electron–phonon (el–ph) coupling, and superconducting (SC) properties of the alkali-metal hydride RbH, metallized through electron-doping by the construction of the solid-solution Rb 1 − x Sr x H, are systematically analyzed as a function of Sr-content within the framework of density functional perturbation and Migdal-Eliashberg theories, taking into account the effect of zero-point energy contribution by the quasi-harmonic approximation. For the entire studied range of Sr-content, steady increments of the el–ph coupling constant and the SC critical temperature are found with progressive alkaline-earth metal content through electron-doping, reaching the values of λ = 1.92 and T c = 51.3 ( 66.1 ) K with μ ∗ = 0.1(0). The steady rise of such quantities as a function of Sr-content is consequence of the metallization of the hydride as an increase of density of states at the Fermi level is observed, as well as the softening of the phonon spectrum, mainly coming from H-optical modes. Our results indicate that electron-doping on metal-hydrides is an encouraging alternative to look for superconductivity without applied pressure.