Two-Gap Superconductivity and the Decisive Role of Rare-Earth <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:mi>d</mml:mi> </mml:mrow> </mml:math> Electrons in Infinite-Layer Nickelates
Zhenglu Li, Steven G. Louie
Abstract
We present a theoretical prediction of a phonon-mediated two-gap superconductivity in infinite-layer nickelates Nd_{1-x}Sr_{x}NiO_{2} 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 T_{c} in the overdoped regime in agreement with experiments.