Raman Spectrum of CrI$_3$: an ab-initio study

TL;DR

This paper uses first-principles calculations to analyze how polarization, strain, and incident angle affect the Raman spectra of bulk and single-layer CrI$_3$, providing insights aligned with experimental data.

Contribution

It offers a detailed ab-initio study of the Raman spectra of CrI$_3$, considering various physical effects, which advances understanding of its vibrational properties.

Findings

Good agreement with experimental Raman spectra

Effects of strain and incident angle characterized

Guidance for future experimental investigations

Abstract

We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on the phonon spectra of the 3D bulk and the single-layer 2D structure, for both the high- and low-temperature crystal structures. Our results are in good agreement with existing experimental measurements and serve as a guide for additional investigations to elucidate the physics of this interesting material.