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arXiv · 2509.09531

Exploring the magnetic landscape of easily-exfoliable two-dimensional materials

Fatemeh Haddadi·Davide Campi·Flaviano dos Santos·Nicolas Mounet·Louis Ponet·Nicola Marzari·Marco Gibertini
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Abstract

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.

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Fatemeh Haddadi, Davide Campi, Flaviano dos Santos, Nicolas Mounet, Louis Ponet, Nicola Marzari, Marco Gibertini. 2025-09-11. Exploring the magnetic landscape of easily-exfoliable two-dimensional materials. https://arxiv.org/abs/2509.09531

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