First-principles study of the magneto-Raman effect in van der Waals layered magnets

Kong, Xiangru; Ganesh, Panchapakesan; Liang, Liangbo

doi:10.1038/s41699-024-00515-3

First-principles study of the magneto-Raman effect in van der Waals layered magnets

Journal Article · Thu Dec 19 00:00:00 EST 2024 · npj 2D Materials and Applications

DOI:https://doi.org/10.1038/s41699-024-00515-3· OSTI ID:2483950

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Northeastern University, Shenyang (China)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Magneto-Raman spectroscopy has been used to study spin-phonon coupling in two-dimensional (2D) magnets. Raman spectra of CrI₃ show a strong dependence on the magnetic order within a layer and between the layers. Here we carry out the first systematic theoretical investigation of the magneto-Raman effect in 2D magnets by performing density functional theory calculations and developing a generalized polarizability model. Our first-principles simulations well reproduce experimental Raman spectra of CrI₃ with different magnetic states. The model reveals how the change of spin orientation in each layer is coupled to the layer’s vibration to induce or eliminate the spin-dependent anti-symmetric off-diagonal terms in the Raman tensor for altering the selection rules. We also uncover that the correlation between phonon modes and magnetic orders is a universal phenomenon, which should exist in other phonon modes and 2D magnets. Our predictive simulations and modeling are expected to guide the research in 2D magnets.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 2483950

Journal Information:: npj 2D Materials and Applications, Journal Name: npj 2D Materials and Applications Journal Issue: 1 Vol. 8; ISSN 2397-7132

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

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