Raman spectrum of CrI3: An ab initio study


Larson DT, Kaxiras E. Raman spectrum of CrI3: An ab initio study. PHYSICAL REVIEW B. 2018;98 (8).

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We study the Raman spectrum of CrI3, 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 three-dimensional bulk and the single-layer two-dimensional 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.