Materials design of dynamically stable d9 layered nickelates

Motoaki Hirayama, Terumasa Tadano, Yusuke Nomura, Ryotaro Arita

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)


Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO2, 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-Tc cuprates than NdNiO2. While the Ni 3d orbitals are self-doped from the d9 configuration in NdNiO2 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-Tc 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.

Original languageEnglish
Article number075107
JournalPhysical Review B
Issue number7
Publication statusPublished - 2020 Feb 15
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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