Exploring the Magnetic Landscape of Easily Exfoliable Two-Dimensional Materials.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 42046324.
- Also identified by DOI 10.1021/acsnano.5c16067 and PMC identifier 13173658.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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 two-dimensional structure 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 <i>U</i> parameters have been computed from first principles using linear-response theory. We categorize 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.