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

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

Journal Article · 19 December 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.

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

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