Doping dependence of electronic structure of infinite-layer NdNiO2

Abstract: We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly correlated states formed by Ni-3dx2-y2 orbital and itinerant electrons due to Nd-5d and Ni-3dz2 orbitals, producing a valence-fluctuating correlated metal as the normal state of hole-doped NdNiO2. The Hund's rule appears to play a dominating role on multi-orbital physics in the lightly doped compound, while its effect is gradually reduced by increasing the doping level. Crucially, the hole-doping leads to intricate effects on Ni-3d orbitals, such as a non-monotonic change of electron occupation in lightly doped level, and a flipping orbital configuration in the overdoped regime. Additionaly, we also map out the topology of Fermi surface at different doping levels. These findings render a preferred window to peek into electron pairing and superconductivity.