Raman spectrum of CrI3 : An abinitio study

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.