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

TL;DR

This study computationally designs layered nickelates with electronic structures similar to high-$T_c$ cuprates, identifying promising candidates that are dynamically stable and exhibit strong electronic correlations, potentially advancing superconductor research.

Contribution

It systematically identifies stable layered nickelates with cuprate-like electronic structures and derives effective models, advancing materials design for high-$T_c$ superconductivity.

Findings

Over 10 promising compounds with suppressed self-doping.

Derived effective single-band models in the strongly-correlated regime.

Explored palladate analogues as potential high-$T_c$ materials.

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.