Interplay between breathing mode distortion and magnetic order in rare-earth nickelates RNiO3 within DFT+U

Alexander Hampel and Claude Ederer
Phys. Rev. B 96, 165130 – Published 16 October 2017

Abstract

We present a systematic density functional theory (DFT) plus Hubbard U study of structural trends and the stability of different magnetically ordered states across the rare-earth nickelate series, RNiO3, with R from Lu to La. In particular, we investigate how the magnetic order, the change of the rare-earth ion, and the Hubbard interaction U are affecting the bond-length disproportionation between the nickel sites. Our results show that structural parameters can be obtained that are in very good agreement with present experimental data and that DFT+U is in principle able to capture the most important structural trends across the nickelate series. However, the amplitude of the bond-length disproportionation depends very strongly on the specific value used for the Hubbard U parameter and also on the type of magnetic order imposed in the calculation. Regarding the relative stability of different magnetic orderings, a realistic antiferromagnetic order, consistent with the experimental observations, is favored for small U values and becomes more and more favorable compared to the ferromagnetic state towards the end of the series (i.e., towards R=Pr). Nevertheless, it seems that the stability of the ferromagnetic state is generally overestimated within the DFT+U calculations. Our work provides a profound starting point for more detailed experimental investigations and also for future studies using more advanced computational techniques such as, e.g., DFT combined with dynamical mean-field theory.

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  • Received 13 July 2017
  • Revised 25 September 2017

DOI:https://doi.org/10.1103/PhysRevB.96.165130

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Alexander Hampel* and Claude Ederer

  • Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland

  • *Corresponding author: alexander.hampel@mat.ethz.ch
  • Corresponding author: claude.ederer@mat.ethz.ch

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Issue

Vol. 96, Iss. 16 — 15 October 2017

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