GW+EDMFT investigation of Pr1xSrxNiO2 under pressure

Viktor Christiansson, Francesco Petocchi, and Philipp Werner
Phys. Rev. B 107, 045144 – Published 30 January 2023

Abstract

Motivated by the recent experimental observation of a large pressure effect on Tc in Pr1xSrxNiO2, we study the electronic properties of this compound as a function of pressure for x=0 and 0.2 doping using self-consistent GW+EDMFT. Our numerical results demonstrate a nontrivial interplay between chemical doping and physical pressure, and small but systematic changes in the orbital occupations, local level energies, and interaction parameters with increasing pressure. The proper treatment of correlation effects, beyond density functional theory, is shown to play an important role in revealing these trends. While the pressure-dependent changes in the electronic structure of the undoped compound suggest a more single-band-like behavior in the high-pressure regime, a qualitatively different behavior is found in the doped system. We also point out that the fluctuations in the orbital occupations and spin states are not consistent with a single-band picture, and that at least a two-band model is necessary to reproduce the full result. This multiorbital nature manifests itself most clearly in the doped compound.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
5 More
  • Received 9 September 2022
  • Revised 16 December 2022
  • Accepted 17 January 2023

DOI:https://doi.org/10.1103/PhysRevB.107.045144

©2023 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Viktor Christiansson, Francesco Petocchi, and Philipp Werner

  • Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 107, Iss. 4 — 15 January 2023

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×