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Many-Body Electronic Structure of NdNiO2 and CaCuO2

Jonathan Karp, Antia S. Botana, Michael R. Norman, Hyowon Park, Manuel Zingl, and Andrew Millis
Phys. Rev. X 10, 021061 – Published 17 June 2020
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Abstract

The demonstration of superconductivity in nickelate analogs of high Tc cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of cuprates is an important open question. This paper presents results of a comparative study of the many-body electronic structure and theoretical phase diagram of the isostructural materials CaCuO2 and NdNiO2. Both NdNiO2 and CaCuO2 are found to be charge transfer materials. Important differences include the proximity of the oxygen 2p bands to the Fermi level, the bandwidth of the transition metal-derived 3d bands, and the presence, in NdNiO2, of both Nd-derived 5d states crossing the Fermi level and a van Hove singularity that crosses the Fermi level as the out-of-plane momentum is varied. The low-energy physics of NdNiO2 is found to be that of a single Ni-derived correlated band, with additional accompanying weakly correlated bands of Nd-derived states that dope the Ni-derived band. The effective correlation strength of the Ni-derived d band crossing the Fermi level in NdNiO2 is found to be greater than that of the Cu-derived d band in CaCuO2, but the predicted magnetic transition temperature of NdNiO2 is substantially lower than that of CaCuO2 because of the smaller bandwidth.

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  • Received 31 January 2020
  • Revised 23 March 2020
  • Accepted 20 April 2020

DOI:https://doi.org/10.1103/PhysRevX.10.021061

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.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Jonathan Karp1,*, Antia S. Botana2, Michael R. Norman3, Hyowon Park3,4, Manuel Zingl5, and Andrew Millis5,6

  • 1Department of Applied Physics and Applied Math, Columbia University, New York, New York 10027, USA
  • 2Department of Physics, Arizona State University, Tempe, Arizona 85287, USA
  • 3Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 4Department of Physics, University of Illinois at Chicago, Chicago, Illinois 60607, USA
  • 5Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA
  • 6Department of Physics, Columbia University, New York, New York 10027, USA

  • *jk3986@columbia.edu

Popular Summary

The unconventional high-temperature superconductivity of layered copper oxide compounds has been of fundamental scientific interest for 35 years. Recent experimental reports of superconductivity in NdNiO2, a material in some respects structurally and electronically similar to the layered copper oxide superconductors, have sparked great excitement. The hope is that understanding NdNiO2’s similarities and differences to the copper oxide superconductors will provide new insights into unconventional and high-temperature superconductivity. To that end, we use state-of-the-art theoretical models to compare the electronic structure of NdNiO2 to the structurally similar copper oxide compound CaCuO2.

We find crucial similarities between these two compounds, including a very similar “charge-transfer” nature of the important electronic states, as well as significant differences, including that the magnitude of the charge-transfer energy is greater in the nickel compound than the copper analog. Also, in the nickel compound, the density-of-states enhancement referred to as a van Hove singularity occurs near the chemical potential, and the Fermi-surface shape has a noticeable dependence on momentum perpendicular to the planes; while in the copper compound, the van Hove singularity is somewhat removed in energy from the chemical potential, and the Fermi surface depends much less strongly on perpendicular momentum. The weakly correlated Nd-derived bands also present at the Fermi surface are found to be “spectators,” irrelevant to the correlation physics except insofar as they dope the Ni-derived bands.

We hope that further comparison of these compounds as well as subsequent theories built on this work will help unravel the secret of high-temperature superconductivity.

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Vol. 10, Iss. 2 — April - June 2020

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