Two-Gap Superconductivity and the Decisive Role of Rare-Earth d Electrons in Infinite-Layer Nickelates

We present a theoretical prediction of a phonon-mediated two-gap superconductivity in infinite-layer nickelates Nd₁₋ₓSrₓNiO₂ by performing ab initio GW and GW perturbation theory calculations. Electron GW self-energy effects significantly alter the characters of the two-band Fermi surface and enhance the electron-phonon coupling, compared with results based on density functional theory. Solutions of the fully k-dependent anisotropic Eliashberg equations yield two dominant s-wave superconducting gaps-a large gap on a band of rare-earth Nd d and interstitial orbital characters and a small gap on a band of transition-metal Ni d character. Increasing hole doping induces a non-rigid-band response in the electronic structure, leading to a rapid drop of the superconducting Tc in the overdoped regime in agreement with experiments.