Ab initio investigation of the magnetic and ferroelectric properties of BaCuF4 under hydrostatic pressure

David Vincent, Xavier Rocquefelte, and Andres Saúl
Phys. Rev. B 106, 064421 – Published 15 August 2022

Abstract

We present a first-principles investigation of the magnetic and ferroelectric properties of BaCuF4. Our calculations indicate that the magnetic topology is one-dimensional, with a Néel temperature smaller than 1 K, if existing. We also show that applying high-pressure values up to 40 GPa on BaCuF4 does not induce three-dimensional magnetic order. In addition, our calculations predict that the polar phase is destabilized under pressure. The first consequence is to reduce the energy barrier between Cmc21 polar and Cmcm nonpolar phases, enhancing the ability to reverse the polarization. The second consequence is the disappearance of ferroelectricity above a critical pressure of 12.6 GPa.

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  • Received 2 June 2022
  • Revised 20 July 2022
  • Accepted 1 August 2022

DOI:https://doi.org/10.1103/PhysRevB.106.064421

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

David Vincent and Xavier Rocquefelte*

  • Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, F-35000 Rennes, France

Andres Saúl

  • Aix Marseille Univ., CNRS, CINaM UMR 7325, Campus de Luminy Case 913, 13288 Marseille, France

  • *xavier.rocquefelte@univ-rennes1.fr

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Issue

Vol. 106, Iss. 6 — 1 August 2022

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