A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers
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arXiv
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| Format: | Preprint |
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2025
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| author | Ershadrad, Soheil Sanyal, Biplab |
| author_facet | Ershadrad, Soheil Sanyal, Biplab |
| contents | We present first principles exploration of 529 Fe$_3$XY$_2$ compounds, where $X$ and $Y$ elements are selected from the $p$-block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic, mechanical, and thermal stability. Our analysis reveals several key trends: halide-containing systems exhibit the highest average magnetic moments and the highest magnetic transition temperatures, highlighting their potential for room-temperature spintronic applications. The majority of stable compounds display perpendicular magnetic anisotropy (PMA), with Fe$_3$SiTe$_2$ exhibiting the strongest PMA among all candidates. Exchange interactions are found to be governed by a dual mechanism, direct exchange between nearest-neighbor Fe atoms and indirect, $p$-orbital-mediated exchange for second-nearest neighbors and beyond. Notably, four compounds have non-centrosymmetric crystal structures and exhibit finite spiralization constants. Among them, Fe$_3$AsBr$_2$ is predicted to host Néel-type skyrmions even at zero external magnetic field, as confirmed by micromagnetic simulations. These findings offer a roadmap for experimental realization of novel 2D ferromagnets with enhanced functionalities. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_02199 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers Ershadrad, Soheil Sanyal, Biplab Materials Science We present first principles exploration of 529 Fe$_3$XY$_2$ compounds, where $X$ and $Y$ elements are selected from the $p$-block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic, mechanical, and thermal stability. Our analysis reveals several key trends: halide-containing systems exhibit the highest average magnetic moments and the highest magnetic transition temperatures, highlighting their potential for room-temperature spintronic applications. The majority of stable compounds display perpendicular magnetic anisotropy (PMA), with Fe$_3$SiTe$_2$ exhibiting the strongest PMA among all candidates. Exchange interactions are found to be governed by a dual mechanism, direct exchange between nearest-neighbor Fe atoms and indirect, $p$-orbital-mediated exchange for second-nearest neighbors and beyond. Notably, four compounds have non-centrosymmetric crystal structures and exhibit finite spiralization constants. Among them, Fe$_3$AsBr$_2$ is predicted to host Néel-type skyrmions even at zero external magnetic field, as confirmed by micromagnetic simulations. These findings offer a roadmap for experimental realization of novel 2D ferromagnets with enhanced functionalities. |
| title | A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.02199 |