Fatemeh Haddadi^1*, Davide Campi^2*, Flaviano Dos Santos^3*, Nicolas Mounet^4*, Louis Ponet^1*, Nicola Marzari^1*, Marco Gibertini^1*

1 Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, Milano 20125, Italy

3 Laboratory for Materials Simulations (LMS), Paul Scherrer Institut, Villigen PSI, Switzerland

4 CERN (European Organization for Nuclear Research), Geneva, Switzerland

* Corresponding authors emails: fatemeh.haddadi@epfl.ch, davide.campi@unimib.it, flaviano.dossantos@psi.ch, nicolas.mounet@cern.ch, louisponet@gmail.com, tnicola.marzari@epfl.ch, marco.gibertini@unimore.it

DOI10.24435/materialscloud:m7-m9 [version v1]

Publication date: May 26, 2025

How to cite this record

Fatemeh Haddadi, Davide Campi, Flaviano Dos Santos, Nicolas Mounet, Louis Ponet, Nicola Marzari, Marco Gibertini, Exploring the magnetic landscape of easily-exfoliable two-dimensional materials, Materials Cloud Archive 2025.88 (2025), https://doi.org/10.24435/materialscloud:m7-m9

Description

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.

Materials Cloud sections using this data

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External references

Keywords

two-dimensional magnetic materials Hubbard corrections PBE+U energy landscape PBE first principles Quantum ESPRESSO RomeoDFT MARVEL