The correlated electronic structure of the infinite-layer compounds ${\mathrm{NdNiO}}_2$ and ${\mathrm{SrCuO}}_2$ at stoichiometry and with finite hole doping is compared. Key differences are elucidated from an advanced first-principles many-body perspective. Contrary to the charge-transfer insulating cuprate, the self-doped nickelate remains noninsulating even for large interaction strength, though the Ni-$d_{x^2-y^2}$ spectral weight is also gapped in that limit. Hybridization between $\mathrm{Ni}\left(3d\right)$ and $\mathrm{Nd}\left(5d\right)$ is crucial for the appearance of the self-doping band. Upon realistic hole doping, ${\mathrm{Sr}}_{1-y}{\mathrm{CuO}}_2$ shows the expected mixed oxygen-Cu-$d_{x^2-y^2}$ (Zhang-Rice) states at low energy. In the case of ${\mathrm{Nd}}_{1-x}{\mathrm{Sr}}_x{\mathrm{NiO}}_2$, the self-doping band is shifted to higher energies and a doping-dependent $d_{z^2}$-versus-$d_{x^2-y^2}$ competition on Ni is revealed. The absence of prominent Zhang-Rice physics in infinite-layer nickelates might be relevant to understand the notable difference in the superconducting $T_{\mathrm{c}}$'s.

• Received 26 November 2019
• Revised 22 January 2020
• Accepted 14 February 2020

DOI:https://doi.org/10.1103/PhysRevB.101.081110