First-principles prediction of altermagnetism in transition metal graphite intercalation compounds
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915627034214400 |
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| author | Fu, Weida Zhao, Guo-Dong Hu, Tao Yi, Wencai Zhang, Hui Stroppa, Alessandro Ren, Wei Ren, Zhongming |
| author_facet | Fu, Weida Zhao, Guo-Dong Hu, Tao Yi, Wencai Zhang, Hui Stroppa, Alessandro Ren, Wei Ren, Zhongming |
| contents | We report the emergence of altermagnetism, a magnetic phase characterized by the coexistence of compensated spin ordering and momentum-dependent spin splitting, in graphite intercalation compounds (GICs), a prototypical material system long investigated for its tunable electronic and structural properties. Through first-principles calculations, we demonstrate that vanadium-intercalated stage-1 graphite compounds, exhibit inherent altermagnetic properties. The hexagonal crystal system and antiferromagnetic ordering of V atoms generate a magnetic space group that enforces alternating spin polarization in momentum space while maintaining zero net magnetization. The calculated band structure reveals robust altermagnetic signatures: along the high-symmetry direction, we observe a pronounced spin splitting of ~270 meV with alternating spin polarization. Crucially, the spin splitting exhibits minimal sensitivity to spin-orbit coupling (SOC) effect, highlighting the dominance of exchange interactions over relativistic effects. From Monte Carlo simulations, we predict a magnetic transition temperature ($T_m$ ) of ~228 K, indicating stable magnetic ordering above liquid nitrogen temperatures. The combination of symmetry-protected spin textures, SOC-independent splitting, and elevated $T_m$ temperature makes V-GICs as a promising candidate for spintronic applications, particularly for zero-field spin-polarized current generation and topologically robust spin transport. As the first demonstration of carbon-based alternating magnetic systems, this work offers a design paradigm for engineering spin-polarized quantum states governed by crystalline symmetry constraints. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_18353 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles prediction of altermagnetism in transition metal graphite intercalation compounds Fu, Weida Zhao, Guo-Dong Hu, Tao Yi, Wencai Zhang, Hui Stroppa, Alessandro Ren, Wei Ren, Zhongming Materials Science Mesoscale and Nanoscale Physics We report the emergence of altermagnetism, a magnetic phase characterized by the coexistence of compensated spin ordering and momentum-dependent spin splitting, in graphite intercalation compounds (GICs), a prototypical material system long investigated for its tunable electronic and structural properties. Through first-principles calculations, we demonstrate that vanadium-intercalated stage-1 graphite compounds, exhibit inherent altermagnetic properties. The hexagonal crystal system and antiferromagnetic ordering of V atoms generate a magnetic space group that enforces alternating spin polarization in momentum space while maintaining zero net magnetization. The calculated band structure reveals robust altermagnetic signatures: along the high-symmetry direction, we observe a pronounced spin splitting of ~270 meV with alternating spin polarization. Crucially, the spin splitting exhibits minimal sensitivity to spin-orbit coupling (SOC) effect, highlighting the dominance of exchange interactions over relativistic effects. From Monte Carlo simulations, we predict a magnetic transition temperature ($T_m$ ) of ~228 K, indicating stable magnetic ordering above liquid nitrogen temperatures. The combination of symmetry-protected spin textures, SOC-independent splitting, and elevated $T_m$ temperature makes V-GICs as a promising candidate for spintronic applications, particularly for zero-field spin-polarized current generation and topologically robust spin transport. As the first demonstration of carbon-based alternating magnetic systems, this work offers a design paradigm for engineering spin-polarized quantum states governed by crystalline symmetry constraints. |
| title | First-principles prediction of altermagnetism in transition metal graphite intercalation compounds |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2506.18353 |