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

TL;DR

This paper introduces a general first-principles computational method to estimate spin-phonon couplings in transition metal insulators, demonstrating its effectiveness through application to MnPSe$_3$ and matching experimental observations.

Contribution

A novel computational approach for first-principles estimation of spin-orbit-phonon couplings applicable to diverse phenomena in transition metal insulators.

Findings

Quantitative agreement with experimental phonon lineshapes in MnPSe$_3$

Effective investigation of temperature-dependent spin-phonon interactions

Potential to explore hybrid magnetoelastic excitations and phonon thermal Hall effect

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.