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

DOI

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. We apply an automated workflow to systematically explore the energy landscape of 194 magnetic monolayers 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 reveal a diverse set of self-consistent collinear metastable states, further enriched by Hubbard-corrected energy functionals with U parameters computed from first principles using linear response theory. We categorize the monolayers by their magnetic ordering and highlight promising candidates for applications.

Identifier
DOI https://doi.org/10.24435/materialscloud:m7-m9
Related Identifier https://doi.org/10.48550/arXiv.2509.09531
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:50-02
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2666
Provenance
Creator Haddadi, Fatemeh; Campi, Davide; Dos Santos, Flaviano; Mounet, Nicolas; Ponet, Louis; Marzari, Nicola; Gibertini, Marco
Publisher Materials Cloud
Contributor Haddadi, Fatemeh; Campi, Davide; Dos Santos, Flaviano; Mounet, Nicolas; Ponet, Louis; Marzari, Nicola; Gibertini, Marco
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/markdown; text/plain
Discipline Materials Science and Engineering