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arXiv · 1805.10479

Distinct spin-lattice and spin-phonon interactions in monolayer magnetic CrI$_3$

Lucas Webster·Liangbo Liang·Jia-An Yan
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Abstract

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. 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 Raman response.

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Lucas Webster, Liangbo Liang, Jia-An Yan. 2018-05-26. Distinct spin-lattice and spin-phonon interactions in monolayer magnetic CrI$_3$. https://doi.org/10.1039/c8cp03599g

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