• Open Access

Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO2 planes

Tharathep Plienbumrung, Maria Daghofer, and Andrzej M. Oleś
Phys. Rev. B 103, 104513 – Published 22 March 2021

Abstract

Superconductivity found in doped NdNiO2 is puzzling as two local symmetries of doped NiO2 layers compete, with presumably far-reaching implications for the involved mechanism: A cupratelike regime with Zhang-Rice singlets is replaced by local triplet states at realistic values of charge-transfer energy, which would suggest a rather different superconductivity scenario from high-Tc cuprates. We address this competition by investigating Ni4O8 clusters with periodic boundary conditions in the parameter range relevant for the superconducting nickelates. With increasing value of charge-transfer energy we observe upon hole doping the expected crossover from the cuprate regime dominated by Zhang-Rice singlets to the local triplet states. We find that smaller charge-transfer energy Δ is able to drive this change in the ground-state character when realistic values for nickel-oxygen repulsion Udp are taken into account. For large values of the charge-transfer energy, oxygen orbitals are less important than in superconducting cuprates as their spectral weight is found only at rather high excitation energies. However, a second Ni(3d) orbital can easily become relevant, with either the xy or the 3z2r2 orbitals contributing in addition to the x2y2 orbital to the formation of triplet states. In addition, our result that Udp (acting between Ni and O) favors on-site triplets implies that correlation effects beyond purely on-site interactions should be taken into account when obtaining effective two-band models.

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  • Received 18 December 2020
  • Accepted 8 March 2021

DOI:https://doi.org/10.1103/PhysRevB.103.104513

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Tharathep Plienbumrung1,2, Maria Daghofer1,2, and Andrzej M. Oleś3,4,*

  • 1Institute for Functional Matter and Quantum Technologies, University of Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart, Germany
  • 2Center for Integrated Quantum Science and Technology, University of Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart, Germany
  • 3Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
  • 4Institute of Theoretical Physics, Jagiellonian University, Profesora Stanisława Łojasiewicza 11, PL-30348 Kraków, Poland

  • *a.m.oles@fkf.mpi.de

Article Text

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Issue

Vol. 103, Iss. 10 — 1 March 2021

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