<i>Ab-initio</i> CrI<sub>3</sub> Electronic Structure and Raman Spectra

Daniel Larson; Efthimios Kaxiras

Ab-initio CrI₃ Electronic Structure and Raman Spectra

ORAL

Abstract

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.

March 6, 2018, 5:30 PM – March 6, 2018, 5:42 PM

Presenters

Daniel Larson

Department of Physics, Harvard University, Harvard Univ

Authors

Daniel Larson

Department of Physics, Harvard University, Harvard Univ
Efthimios Kaxiras

Department of Physics, Harvard University, Harvard Univ, Harvard University, Physics, Harvard University, School of Engineering and Applied Science, Harvard University