First-principles study of the magneto-Raman effect in van der Waals layered magnets
Abstract 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...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-12-01
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| Series: | npj 2D Materials and Applications |
| Online Access: | https://doi.org/10.1038/s41699-024-00515-3 |
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| author | Xiangru Kong Panchapakesan Ganesh Liangbo Liang |
| author_facet | Xiangru Kong Panchapakesan Ganesh Liangbo Liang |
| author_sort | Xiangru Kong |
| collection | DOAJ |
| description | Abstract 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. |
| format | Article |
| id | doaj-art-a2e73b69c797416bb48060f20ca80f7e |
| institution | DOAJ |
| issn | 2397-7132 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj 2D Materials and Applications |
| spelling | doaj-art-a2e73b69c797416bb48060f20ca80f7e2025-08-20T02:39:48ZengNature Portfolionpj 2D Materials and Applications2397-71322024-12-018111010.1038/s41699-024-00515-3First-principles study of the magneto-Raman effect in van der Waals layered magnetsXiangru Kong0Panchapakesan Ganesh1Liangbo Liang2College of Sciences, Northeastern UniversityCenter for Nanophase Materials Sciences, Oak Ridge National LaboratoryCenter for Nanophase Materials Sciences, Oak Ridge National LaboratoryAbstract 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.https://doi.org/10.1038/s41699-024-00515-3 |
| spellingShingle | Xiangru Kong Panchapakesan Ganesh Liangbo Liang First-principles study of the magneto-Raman effect in van der Waals layered magnets npj 2D Materials and Applications |
| title | First-principles study of the magneto-Raman effect in van der Waals layered magnets |
| title_full | First-principles study of the magneto-Raman effect in van der Waals layered magnets |
| title_fullStr | First-principles study of the magneto-Raman effect in van der Waals layered magnets |
| title_full_unstemmed | First-principles study of the magneto-Raman effect in van der Waals layered magnets |
| title_short | First-principles study of the magneto-Raman effect in van der Waals layered magnets |
| title_sort | first principles study of the magneto raman effect in van der waals layered magnets |
| url | https://doi.org/10.1038/s41699-024-00515-3 |
| work_keys_str_mv | AT xiangrukong firstprinciplesstudyofthemagnetoramaneffectinvanderwaalslayeredmagnets AT panchapakesanganesh firstprinciplesstudyofthemagnetoramaneffectinvanderwaalslayeredmagnets AT liangboliang firstprinciplesstudyofthemagnetoramaneffectinvanderwaalslayeredmagnets |