Superconductivity in MgHCu3 perovskite revisited

Abstract

We reexamine the crystal structure, electronic structure, lattice dynamics, phonon dispersion, electron-phonon coupling, and superconducting properties of MgHCu3 perovskite using the PBEsol and PBE functionals. This perovskite phase was recently proposed to exhibit superconductivity with the critical superconducting temperature, TC, of 42 K, which falls slightly over the classical 40 K limit for the phonon driven superconductivity. We show that although the crystal and electronic structure of this hypothetical compound are quite robust with respect to the k point mesh and functional used, yet the phonons and phonon related properties are extremely sensitive to the density of the grid chosen as well as functional used for calculations. Correspondingly, the values of the critical superconducting temperature calculated here for different Gaussian broadenings vary in a broad range of ca. 10 to 31 K and they do not exceed the classical limit. We suggest that the properties of this and many other high TC hydrides claimed should be thoroughly scrutinized using a variety of functionals, and benchmarked with experiment, to provide more reliable values of TC.