Materials design of dynamically stable $d^9$ layered nickelates

Abstract

Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO${}_2$, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-$T_c$ cuprates than NdNiO${}_2$. While the Ni $3d$ orbitals are self-doped from the $d^9$ configuration in NdNiO${}_2$ and the Nd-layer states form Fermi pockets, we find more than 10 promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly-correlated regime. We also investigate the possibility of palladate analogues of high-$T_c$ cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification.

20 pages, 11 figures

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• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group
• Single-layer T'-type nickelates: Ni${}^{1+}$ is Ni${}^{1+}$