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Magnetoelastic coupling and effects of uniaxial strain in αRuCl3 from first principles

David A. S. Kaib, Sananda Biswas, Kira Riedl, Stephen M. Winter, and Roser Valentí
Phys. Rev. B 103, L140402 – Published 8 April 2021
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Abstract

We present first-principles results on the magnetoelastic coupling in αRuCl3 and uncover a striking dependence of the magnetic coupling constants on strain effects. Different magnetic interactions are found to respond very unequally to variations in the lattice, with the Kitaev interaction being the most sensitive. Exact diagonalization results on our magnetoelastic model reproduce recent measurements of the structural Grüneisen parameter and explain the origin of the negative magnetostriction of αRuCl3, disentangling contributions related to different anisotropic interactions and g factors. Uniaxial strain perpendicular to the honeycomb planes is predicted to reorganize the relative coupling strengths, strongly enhancing the Kitaev interaction while simultaneously weakening the other anisotropic exchanges under compression. Uniaxial strain may therefore pose a fruitful route to experimentally tune αRuCl3 nearer to the Kitaev limit.

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  • Received 28 August 2020
  • Revised 11 December 2020
  • Accepted 22 March 2021

DOI:https://doi.org/10.1103/PhysRevB.103.L140402

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

David A. S. Kaib1,*, Sananda Biswas1, Kira Riedl1, Stephen M. Winter1,2, and Roser Valentí1

  • 1Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 1, 60438 Frankfurt am Main, Germany
  • 2Department of Physics and Center for Functional Materials, Wake Forest University, Winston-Salem, North Carolina 27109, USA

  • *kaib@itp.uni-frankfurt.de

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Issue

Vol. 103, Iss. 14 — 1 April 2021

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