Near-room-temperature antiferromagnetism in Janus Fe$X$F ($X$ = O, S) monolayers
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917006822866944 |
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| author | Zhang, Xixiang Wang, Busheng Ge, Yanfeng Liu, Yong Wan, Wenhui |
| author_facet | Zhang, Xixiang Wang, Busheng Ge, Yanfeng Liu, Yong Wan, Wenhui |
| contents | Inspired by the recently synthesized hexagonal layered phase of FeF$_2$, we studied the magnetic properties of the 1T-FeF$_2$ monolayer and its Janus Fe$X$F ($X$ = O, S) derivatives by first-principles calculations. Our results confirm that these materials are antiferromagnetic semiconductors, and that anion substitution effectively tunes their material properties: the band gap shifts from 3.37 eV (direct, FeF$_2$) to 2.35 eV (direct, FeOF) and 1.13 eV (indirect, FeSF); the magnetic moment of Fe ions increases; and the Néel temperature ($T_N$) rises dramatically to 248 K (FeSF) and 207 K (FeOF). Janus structures exhibit enhanced magnetic moment and direct AFM coupling. Under compression, $T_N$ is further optimized to 274 K ($-2$\% strain, FeSF) and 244 K ($-5$\% strain, FeOF). Both Janus materials retain their semiconducting nature and direction of easy magnetization axis under $\pm5$\% strain. This study validates the Janus structure as a viable approach to enhance 2D antiferromagnetism and highlights Fe-based oxyhalides as promising spintronic materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_10646 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Near-room-temperature antiferromagnetism in Janus Fe$X$F ($X$ = O, S) monolayers Zhang, Xixiang Wang, Busheng Ge, Yanfeng Liu, Yong Wan, Wenhui Materials Science Inspired by the recently synthesized hexagonal layered phase of FeF$_2$, we studied the magnetic properties of the 1T-FeF$_2$ monolayer and its Janus Fe$X$F ($X$ = O, S) derivatives by first-principles calculations. Our results confirm that these materials are antiferromagnetic semiconductors, and that anion substitution effectively tunes their material properties: the band gap shifts from 3.37 eV (direct, FeF$_2$) to 2.35 eV (direct, FeOF) and 1.13 eV (indirect, FeSF); the magnetic moment of Fe ions increases; and the Néel temperature ($T_N$) rises dramatically to 248 K (FeSF) and 207 K (FeOF). Janus structures exhibit enhanced magnetic moment and direct AFM coupling. Under compression, $T_N$ is further optimized to 274 K ($-2$\% strain, FeSF) and 244 K ($-5$\% strain, FeOF). Both Janus materials retain their semiconducting nature and direction of easy magnetization axis under $\pm5$\% strain. This study validates the Janus structure as a viable approach to enhance 2D antiferromagnetism and highlights Fe-based oxyhalides as promising spintronic materials. |
| title | Near-room-temperature antiferromagnetism in Janus Fe$X$F ($X$ = O, S) monolayers |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.10646 |