Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 36, Pages 23546-23555Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp03599g
Keywords
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Funding
- NSF [DMR 1709781]
- Jess and Mildred Fisher College of Science and Mathematics at Towson University
- Eugene P. Wigner Fellowship at the Oak Ridge National Laboratory
- Center for Nanophase Materials Sciences
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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. 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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