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Title: Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI 3

In this study, we apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI 3), a recently fabricated 2D magnetic material. It is found that: (1) the introduction of magnetism in monolayer CrI 3 gives rise to metal-to-semiconductor transition; (2) the electronic band topologies as well as the nature of direct and indirect band gaps in either AFM or FM phases exhibit delicate dependence on the magnetic ordering and spin–orbit coupling; and (3) the phonon modes involving Cr atoms are particularly sensitive to the magnetic ordering, highlighting distinct spin–lattice and spin–phonon coupling in this magnet. First-principles simulations of the Raman spectra demonstrate that both frequencies and intensities of the Raman peaks strongly depend on the magnetic ordering. The polarization dependent A 1g modes at 77 cm -1 and 130 cm -1 along with the E g mode at about 50 cm -1 in the FM phase may offer a useful fingerprint to characterize this material. Lastly, our results not only provide a detailed guiding map for experimental characterization of CrI 3, but also reveal how the evolution of magnetism can be tracked by its lattice dynamics and Ramanmore » response.« less
Authors:
 [1] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Towson University, MD (United States). Department of Physics, Astronomy, and Geosciences
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 36; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1474613
Alternate Identifier(s):
OSTI ID: 1468663

Webster, Lucas, Liang, Liangbo, and Yan, Jia-An. Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI3. United States: N. p., Web. doi:10.1039/C8CP03599G.
Webster, Lucas, Liang, Liangbo, & Yan, Jia-An. Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI3. United States. doi:10.1039/C8CP03599G.
Webster, Lucas, Liang, Liangbo, and Yan, Jia-An. 2018. "Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI3". United States. doi:10.1039/C8CP03599G.
@article{osti_1474613,
title = {Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI3},
author = {Webster, Lucas and Liang, Liangbo and Yan, Jia-An},
abstractNote = {In this study, we apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI3), a recently fabricated 2D magnetic material. It is found that: (1) the introduction of magnetism in monolayer CrI3 gives rise to metal-to-semiconductor transition; (2) the electronic band topologies as well as the nature of direct and indirect band gaps in either AFM or FM phases exhibit delicate dependence on the magnetic ordering and spin–orbit coupling; and (3) the phonon modes involving Cr atoms are particularly sensitive to the magnetic ordering, highlighting distinct spin–lattice and spin–phonon coupling in this magnet. First-principles simulations of the Raman spectra demonstrate that both frequencies and intensities of the Raman peaks strongly depend on the magnetic ordering. The polarization dependent A1g modes at 77 cm-1 and 130 cm-1 along with the Eg mode at about 50 cm-1 in the FM phase may offer a useful fingerprint to characterize this material. Lastly, our results not only provide a detailed guiding map for experimental characterization of CrI3, but also reveal how the evolution of magnetism can be tracked by its lattice dynamics and Raman response.},
doi = {10.1039/C8CP03599G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 36,
volume = 20,
place = {United States},
year = {2018},
month = {8}
}

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