English

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

Materials Science 2018-08-08 v1

Abstract

We study the Raman spectrum of CrI3_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.

Keywords

Cite

@article{arxiv.1803.10825,
  title  = {Raman Spectrum of CrI$_3$: an ab-initio study},
  author = {Daniel T. Larson and Efthimios Kaxiras},
  journal= {arXiv preprint arXiv:1803.10825},
  year   = {2018}
}

Comments

11 pages, 6 figures