Magnetoelastic coupling and effects of uniaxial strain in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>α</mml:mi><mml:mo>−</mml:mo><mml:msub><mml:mi mathvariant="normal">RuCl</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> from first principles

Abstract

In Kitaev materials the spin-orbital entangled nature of the magnetic moments suggests an intricate magnetoelastic coupling. For the case of $\ensuremath{\alpha}$-RuCl${}_{3}$, the authors investigate this effect via first-principles methods. Exact diagonalization studies on the calculated magnetoelastic model reproduce and explain recent magnetostriction and Gr\"uneisen parameter measurements, validating the magnetoelastic parameters. Their structure predicts that compressive uniaxial strain between the honeycomb planes will strongly strengthen the Kitaev exchange and suppress the antiferromagnetic order.

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