Fully First-Principles Approach in Studying Topological Magnons
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866910904436654080 |
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| author | Liu, Xiaoqiang Feng, Ji Qiao, Zhenhua Niu, Qian |
| author_facet | Liu, Xiaoqiang Feng, Ji Qiao, Zhenhua Niu, Qian |
| contents | We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the decomposition of magnon density profile, enabling the direct calculation of magnonic quantities including Berry curvature and Chern number. As a concrete example, we show that monolayer CrI$_3$ can host topological magnons driven by spin-orbit coupling. Our model-free approach paves the way for the comprehensive studies of magnons in real materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_04106 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Fully First-Principles Approach in Studying Topological Magnons Liu, Xiaoqiang Feng, Ji Qiao, Zhenhua Niu, Qian Materials Science Mesoscale and Nanoscale Physics We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the decomposition of magnon density profile, enabling the direct calculation of magnonic quantities including Berry curvature and Chern number. As a concrete example, we show that monolayer CrI$_3$ can host topological magnons driven by spin-orbit coupling. Our model-free approach paves the way for the comprehensive studies of magnons in real materials. |
| title | Fully First-Principles Approach in Studying Topological Magnons |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2504.04106 |