Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866909792520372224 |
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| author | Haddadi, Fatemeh Campi, Davide Santos, Flaviano dos Mounet, Nicolas Ponet, Louis Marzari, Nicola Gibertini, Marco |
| author_facet | Haddadi, Fatemeh Campi, Davide Santos, Flaviano dos Mounet, Nicolas Ponet, Louis Marzari, Nicola Gibertini, Marco |
| contents | Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always guaranteed to succeed. Here, we apply a recently developed automated workflow to systematically explore the energy landscape of 194 magnetic monolayers obtained from the Materials Cloud 2D crystals database and determine their ground-state magnetic order. Our approach enables effective control and sampling of orbital occupation matrices, allowing rapid identification of local minima. We find a diverse set of self-consistent collinear metastable states, further enriched by Hubbard-corrected energy functionals, when the $U$ parameters have been computed from first principles using linear-response theory. We categorise the monolayers by their magnetic ordering and highlight promising candidates. Our results include 109 ferromagnetic, 83 antiferromagnetic, and 2 altermagnetic monolayers, along with 12 novel ferromagnetic half-metals with potential for spintronics technologies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_09531 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exploring the magnetic landscape of easily-exfoliable two-dimensional materials Haddadi, Fatemeh Campi, Davide Santos, Flaviano dos Mounet, Nicolas Ponet, Louis Marzari, Nicola Gibertini, Marco Materials Science Computational Physics Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always guaranteed to succeed. Here, we apply a recently developed automated workflow to systematically explore the energy landscape of 194 magnetic monolayers obtained from the Materials Cloud 2D crystals database and determine their ground-state magnetic order. Our approach enables effective control and sampling of orbital occupation matrices, allowing rapid identification of local minima. We find a diverse set of self-consistent collinear metastable states, further enriched by Hubbard-corrected energy functionals, when the $U$ parameters have been computed from first principles using linear-response theory. We categorise the monolayers by their magnetic ordering and highlight promising candidates. Our results include 109 ferromagnetic, 83 antiferromagnetic, and 2 altermagnetic monolayers, along with 12 novel ferromagnetic half-metals with potential for spintronics technologies. |
| title | Exploring the magnetic landscape of easily-exfoliable two-dimensional materials |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2509.09531 |