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Normal State of Nd1xSrxNiO2 from Self-Consistent GW+EDMFT

Francesco Petocchi, Viktor Christiansson, Fredrik Nilsson, Ferdi Aryasetiawan, and Philipp Werner
Phys. Rev. X 10, 041047 – Published 8 December 2020
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Abstract

Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery promises new insights into the mechanism of unconventional superconductivity, but at the modeling level, there are fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can, to a large extent, be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multiband description of the nickelates. Here, we use a multisite extension of the recently developed GW+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped NdNiO2. This full ab initio simulation demonstrates the importance of a multiorbital description, even for the undoped compound, and it produces results for the resistivity and Hall conductance in qualitative agreement with experiment.

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  • Received 15 June 2020
  • Revised 3 September 2020
  • Accepted 12 October 2020

DOI:https://doi.org/10.1103/PhysRevX.10.041047

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

Francesco Petocchi1, Viktor Christiansson1, Fredrik Nilsson2, Ferdi Aryasetiawan2, and Philipp Werner1

  • 1Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland
  • 2Department of Physics, Division of Mathematical Physics, Lund University, Professorsgatan 1, 223 63 Lund, Sweden

Popular Summary

The recent discovery of superconductivity in a nickel oxide material is one the most exciting recent developments in condensed-matter physics. These systems share many similarities with the widely studied copper oxide (or cuprate) superconductors, but also differ in potentially important ways. Clarifying the differences between the minimal models that capture the essential physics in these two compounds may shed light on the phenomenon of unconventional, high-temperature superconductivity. To that end, we employ computational machinery that allows us to predict, from first principles, the electronic structure of these materials without adjustable parameters.

While it is widely believed that the physics of cuprate superconductors can be captured by one-orbital models populated by a single electron, there has been a lot of controversy in the recent literature on how many orbitals are needed for a proper description of nickel-based superconductors. We resolve this issue by means of fully self-consistent parameter-free simulations that account for screening and correlation effects. This approach allows us to show that a multiorbital treatment is required to address the electronic structure of nickel oxide superconductors.

Our study not only settles the issue of single-orbital versus multiorbital models but also demonstrates that our method can correctly reproduce recently published experimental data for conductivities in nickel oxide superconductors.

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Vol. 10, Iss. 4 — October - December 2020

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