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arXiv · 2407.00659

Spin-Phonon Coupling in Transition Metal Insulators: General Computational Approach and Application to MnPSe$_3$

Ramesh Dhakal·Samuel Griffith·Kate Choi·Stephen M. Winter
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Abstract

Spin-phonon coupling underlies a number of diverse range of phenomena of recent interest, particularly in transition metal insulators with strong spin-orbit effects, where it may give rise to hybrid magnetoelastic excitations, and the controversial phonon thermal Hall effect. In this work, we describe a general approach to the first principles estimation of generic spin-orbit-phonon couplings suitable for investigating these diverse effects. The method is demonstrated by application to study the temperature-dependent optical phonon lineshapes in MnPSe$_3$, for which we find quantitative agreement with recent experiments.

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Ramesh Dhakal, Samuel Griffith, Kate Choi, Stephen M. Winter. 2024-06-30. Spin-Phonon Coupling in Transition Metal Insulators: General Computational Approach and Application to MnPSe$_3$. https://arxiv.org/abs/2407.00659

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