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

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{
  "created": "2025-05-06T13:16:25.968343+00:00", 
  "metadata": {
    "publication_date": "May 26, 2025, 15:22:42", 
    "_oai": {
      "id": "oai:materialscloud.org:2666"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Haddadi", 
        "email": "fatemeh.haddadi@epfl.ch", 
        "givennames": "Fatemeh"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, Milano 20125, Italy"
        ], 
        "familyname": "Campi", 
        "email": "davide.campi@unimib.it", 
        "givennames": "Davide"
      }, 
      {
        "affiliations": [
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institut, Villigen PSI, Switzerland"
        ], 
        "familyname": "Dos Santos", 
        "email": "flaviano.dossantos@psi.ch", 
        "givennames": "Flaviano"
      }, 
      {
        "affiliations": [
          "CERN (European Organization for Nuclear Research), Geneva, Switzerland"
        ], 
        "familyname": "Mounet", 
        "email": "nicolas.mounet@cern.ch", 
        "givennames": "Nicolas"
      }, 
      {
        "affiliations": [
          "Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ponet", 
        "email": "louisponet@gmail.com", 
        "givennames": "Louis"
      }, 
      {
        "affiliations": [
          "Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "email": "tnicola.marzari@epfl.ch", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Gibertini", 
        "email": "marco.gibertini@unimore.it", 
        "givennames": "Marco"
      }
    ], 
    "title": "Exploring the magnetic landscape of easily-exfoliable two-dimensional materials", 
    "keywords": [
      "two-dimensional magnetic materials", 
      "Hubbard corrections", 
      "PBE+U", 
      "energy landscape", 
      "PBE", 
      "first principles", 
      "Quantum ESPRESSO", 
      "RomeoDFT", 
      "MARVEL"
    ], 
    "version": 1, 
    "is_last": true, 
    "id": "2666", 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "in preparation"
      }
    ], 
    "license_addendum": null, 
    "conceptrecid": "2665", 
    "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.", 
    "edited_by": 576, 
    "status": "published", 
    "mcid": "2025.88", 
    "doi": "10.24435/materialscloud:m7-m9", 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 19, 
    "_files": [
      {
        "key": "readme.txt", 
        "description": "The readme file containing the description of the provided data", 
        "size": 1505, 
        "checksum": "md5:4454219934b2d6e052f428b3981ff92b"
      }, 
      {
        "key": "data_Haddadi_et_al.zip", 
        "description": "The repository containing the files required to reproduce the results of this work", 
        "size": 556590862, 
        "checksum": "md5:a18df81e53722183e07dd1c64320996a"
      }
    ]
  }, 
  "id": "2666", 
  "updated": "2025-05-26T13:22:42.198253+00:00", 
  "revision": 6
}