Physical Review X ( IF 12.577 ) Pub Date :
A. S. Botana and M. R. Norman

The recent observation of superconductivity in hole-doped NdNiO${}_{2}$ has generated considerable attention. The similarities and differences between this infinite-layer nickelate and cuprates are still an open question. To address this issue we derive, via first principles calculations, essential facts related to the electronic structure and magnetism of RNiO${}_{2}$ (R= La, Nd) in comparison to their cuprate analog CaCuO${}_{2}$. From this detailed comparison, we find that RNiO${}_{2}$ are promising as cuprate analogs. Besides the much larger $d$-$p$ energy splitting, and the presence of R-5$d$ states near the Fermi energy in the parent compound, all other electronic structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer range hopping ${t}^{\prime }$ and the e${}_{g}$ energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cuprate-like character of these nickelates by suppressing the self-doping effect of the R-5$d$ bands.

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