Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI3

Webster, Lucas; Liang, Liangbo; Yan, Jia-An

doi:10.1039/C8CP03599G

Title: Distinct spin–lattice and spin–phonon interactions in monolayer magnetic CrI₃

Journal Article · Tue Aug 28 00:00:00 EDT 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C8CP03599G· OSTI ID:1474613

Webster, Lucas ^[1];

^[2];

^[1]

Towson University, MD (United States). Department of Physics, Astronomy, and Geosciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)

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 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 CrI₃, but also reveal how the evolution of magnetism can be tracked by its lattice dynamics and Raman response.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1474613

Alternate ID(s):: OSTI ID: 1468663

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 36; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 79 works

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