Materials design of dynamically stable d9 layered nickelates

Motoaki Hirayama, Terumasa Tadano, Yusuke Nomura, and Ryotaro Arita
Phys. Rev. B 101, 075107 – Published 7 February 2020

Abstract

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.

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  • Received 10 October 2019
  • Revised 21 November 2019
  • Accepted 15 January 2020

DOI:https://doi.org/10.1103/PhysRevB.101.075107

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Motoaki Hirayama1,*, Terumasa Tadano2,†, Yusuke Nomura1, and Ryotaro Arita1,3

  • 1RIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan
  • 2Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science, Tsukuba 305-0047, Japan
  • 3Department of Applied Physics, The University of Tokyo,7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan

  • *motoaki.hirayama@riken.jp
  • TADANO.Terumasa@nims.go.jp

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Issue

Vol. 101, Iss. 7 — 15 February 2020

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