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Magnetoelastic coupling and effects of uniaxial strain in α−RuCl3 from first principles

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

Phys. Rev. B 103, L140402 – Published 8 April, 2021

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

Abstract

We present first-principles results on the magnetoelastic coupling in α−RuCl3 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 α−RuCl3, 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 α−RuCl3 nearer to the Kitaev limit.

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