Symmetry-guided prediction of magnetic-ordered ground states
Fuente:
arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866912789218459648 |
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| author | Li, Yuhui Zeng, Sike Chen, Xiaobing Xiong, Renzheng Yu, Yutong Zhao, Yu-Jun Liu, Qihang |
| author_facet | Li, Yuhui Zeng, Sike Chen, Xiaobing Xiong, Renzheng Yu, Yutong Zhao, Yu-Jun Liu, Qihang |
| contents | Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here, we propose a symmetry-guided framework that systematically generates realistic magnetic configurations without requiring any experimental input or prior assumptions such as propagation vectors. Within a hierarchical symmetry-breaking scenario, we integrate the recently developed spin space group formalism and conventional magnetic space group description, respectively capturing symmetry breaking induced by magnetic ordering and spin-orbit coupling. Furthermore, we perform both nonrelativistic and relativistic first-principles calculations to establish the energy ordering of selected magnetic configurations. Exemplified by three recently reported three-dimensional unconventional magnets MnTe, Mn3Sn, and CoNb3S6 and two two-dimensional magnets CrTe2 and NiI2, we demonstrate that only a few dozen first-principles calculations are sufficient to identify the ground-state magnetic configuration along with several low-energy metastable states, which may exhibit exotic physical properties such as p-wave magnetism. Our work provides a general and efficient strategy for large-scale prediction of three-dimensional and two-dimensional magnetic configurations and offers insight into the microscopic origins of magnetic interactions across diverse material systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_21672 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Symmetry-guided prediction of magnetic-ordered ground states Li, Yuhui Zeng, Sike Chen, Xiaobing Xiong, Renzheng Yu, Yutong Zhao, Yu-Jun Liu, Qihang Materials Science Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here, we propose a symmetry-guided framework that systematically generates realistic magnetic configurations without requiring any experimental input or prior assumptions such as propagation vectors. Within a hierarchical symmetry-breaking scenario, we integrate the recently developed spin space group formalism and conventional magnetic space group description, respectively capturing symmetry breaking induced by magnetic ordering and spin-orbit coupling. Furthermore, we perform both nonrelativistic and relativistic first-principles calculations to establish the energy ordering of selected magnetic configurations. Exemplified by three recently reported three-dimensional unconventional magnets MnTe, Mn3Sn, and CoNb3S6 and two two-dimensional magnets CrTe2 and NiI2, we demonstrate that only a few dozen first-principles calculations are sufficient to identify the ground-state magnetic configuration along with several low-energy metastable states, which may exhibit exotic physical properties such as p-wave magnetism. Our work provides a general and efficient strategy for large-scale prediction of three-dimensional and two-dimensional magnetic configurations and offers insight into the microscopic origins of magnetic interactions across diverse material systems. |
| title | Symmetry-guided prediction of magnetic-ordered ground states |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.21672 |