$\text{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates

Abstract

Motivated by the recent theoretical materials design of superconducting $d^9$ nickelates for which the charge transfer from the NiO${}_2$ to the block layer is completely suppressed [M. Hirayama $\text{et al.}$, Phys. Rev. B $\text{101}$, 075107 (2020)], we perform a calculation based on the dynamical vertex approximation and obtain the phase diagram of RbCa${}_2$NiO${}_3$ and $A_2$NiO${}_2$Br${}_2$ where $A$ is a cation with a valence of 2.5+. We show that the phase diagram of these nickelates exhibits the same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, and the superconducting transition temperature shows a dome-like shape. This demonstrates that the electron correlations play an essential role in nickelate superconductors and we can control them by changing block layers.

arXiv comment7 pages, 6 figures

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