Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session H36: 2D Materials - van der Waals Heterostructures II
2:30 PM–5:30 PM,
Tuesday, March 6, 2018
LACC Room: 410
Sponsoring Unit: DCMP
Chair: Scott Schmucker, NIST
Abstract: H36.00001 : Ab-initio CrI3 Electronic Structure and Raman Spectra
2:30 PM–2:42 PM
First principles calculations with density functional theory are used to predict the phonon spectrum and Raman activity for chromium-triiodide (CrI3) in the high- and low-temperature crystal structures (C2/m and R-3, respectively). Comparison is made between bulk and monolayer samples. The results are used to study the effects of strain, polarization, and incident angle on Raman activity.
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