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Motivated by the recent experimental discovery of superconductivity in theinfinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], westudy how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact withthe electrons in the Nd layer. We show that three orbitals are necessary torepresent the electronic structure around the Fermi level: Ni 3dx2-y2, Nd5d3z2-r2, and a bonding orbital made from an interstitial s orbital in the Ndlayer and the Nd 5dxy orbital. By constructing a three-orbital model for thesestates, we find that the hybridization between the Ni 3dx2-y2 state and thestates in the Nd layer is tiny. We also find that the metallic screening by theNd layer is not so effective in that it reduces the Hubbard U between the Ni3dx2-y2 electrons just by 10--20 %. On the other hand, the electron-phononcoupling is not strong enough to mediate superconductivity of Tc ~ 10 K. Theseresults indicate that NdNiO2 hosts an almost isolated correlated 3dx2-y2orbital system. We further study the possibility of realizing a more idealsingle-orbital system in the Mott-Hubbard regime. We find that the Fermipockets formed by the Nd-layer states dramatically shrink when thehybridization between the interstitial s state and Nd 5dxy state becomes small.By an extensive materials search, we find that the Fermi pockets almostdisappear in NaNd2NiO4 and NaCa2NiO3.

Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2