Effects of Sr doping on the electronic and spin-state properties of infinite-layer nickelates: Nature of holes

Jyoti Krishna, Harrison Labollita, Adolfo O. Fumega, Victor Pardo, Antia S. Botana

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The recent discovery of high-Tc superconductivity in Sr-doped NdNiO2 has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu2+:d9] are antiferromagnetic charge transfer insulators with the involvement of a single dx2-y2 band around the Fermi level and strong p-d hybridization. In contrast, isoelectronic NdNiO2 [Ni+:d9] is metallic with a dx2-y2 band self-doped by Nd-d states. Using first principles calculations, we study the effect of Sr doping in the electronic and magnetic properties of infinite-layer nickelates as well as the nature of holes upon doping. We find that hole doping tends to make the material more cupratelike as it minimizes the self-doping effect, it enhances the p-d hybridization, and it produces low-spin (S=0, nonmagnetic) Ni2+ dopants.

Original languageEnglish (US)
Article number224506
JournalPhysical Review B
Volume102
Issue number22
DOIs
StatePublished - Dec 14 2020

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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