Abstract
Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate , 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- cuprates than . While the Ni orbitals are self-doped from the configuration in and the Nd-layer states form Fermi pockets, we find more than ten 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 analogs of high- 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.
4 More- Received 10 October 2019
- Revised 21 November 2019
- Accepted 15 January 2020
DOI:https://doi.org/10.1103/PhysRevB.101.075107
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