Magnetoelastic interaction in the two-dimensional magnetic material MnPS$_3$ studied by first principles calculations and Raman experiments

TL;DR

This study combines Raman spectroscopy and first-principles calculations to explore magnetoelastic interactions in MnPS$_3$, revealing temperature-dependent phonon behavior linked to magnetic phase transitions and super-exchange interactions.

Contribution

It provides new insights into the magnetoelastic coupling mechanisms in MnPS$_3$ through combined experimental and theoretical approaches.

Findings

Raman modes shift with temperature across magnetic transition

DFT calculations estimate exchange interactions and phonon modes

Temperature behavior explained by symmetry and super-exchange angles

Abstract

We report experimental and theoretical studies on the magnetoelastic interactions in MnPS$_3$. Raman scattering response measured as a function of temperature shows a blue shift of the Raman active modes at 120.2 and 155.1 cm$^{-1}$, when the temperature is raised across the antiferromagnetic-paramagnetic transition. Density functional theory (DFT) calculations have been performed to estimate the effective exchange interactions and calculate the Raman active phonon modes. The calculations lead to the conclusion that the peculiar behavior with temperature of the two low energy phonon modes can be explained by the symmetry of their corresponding normal coordinates which involve the virtual modification of the super-exchange angles associated with the leading antiferromagnetic (AFM) interactions.