Magnetic exchange coupling in cuprate-analog d9 nickelates

Yusuke Nomura, Takuya Nomoto, Motoaki Hirayama, Ryotaro Arita

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


Motivated by the recent discovery of superconductivity in doped NdNiO2, we study the magnetic exchange interaction J in layered d9 nickelates from first principles. The mother compounds of the high-Tc cuprates belong to the charge-transfer regime in the Zaanen-Sawatzky-Allen diagram and have J larger than 100 meV. While this feature makes the cuprates very different from other transition metal oxides, it is of great interest whether layered d9 nickelates can also have such a large J. However, one complexity is that NdNiO2 is not a Mott insulator due to carrier doping from the block layer. To compare the cuprates and d9 nickelates on an equal basis, we study RbCa2NiO3 and A2NiO2Br2 (A denotes a cation with a valence of 2.5+), which were recently designed theoretically by block-layer engineering. These nickelates are free from the self-doping effect and belong to the Mott-Hubbard regime. We show that these nickelates share a common thread with the high-Tc cuprates in that they also have a significant exchange interaction J as large as about 100 meV.

Original languageEnglish
Article number043144
JournalPhysical Review Research
Issue number4
Publication statusPublished - 2020 Oct 27
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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