Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction calculations

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{
  "revision": 15, 
  "id": "661", 
  "created": "2020-12-01T12:36:17.702588+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2j-jz", 
    "status": "published", 
    "title": "Magnetic exchange interactions in monolayer CrI\u2083 from many-body wavefunction calculations", 
    "mcid": "2021.10", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Description of the content in the zip folder.", 
        "key": "README.txt", 
        "size": 2047, 
        "checksum": "md5:bc39c010c33e036769824c6cd285fc2e"
      }, 
      {
        "description": "The .zip folder contains DFT and QC input and output files along with the processed output data published in 2D Mater. 7, 035005 (2020). The .zip folder also contains a README text file describing content of each file and folder.", 
        "key": "CrI3-Results.zip", 
        "size": 41621097, 
        "checksum": "md5:b302740b993828d069646572d8608fe3"
      }
    ], 
    "owner": 262, 
    "_oai": {
      "id": "oai:materialscloud.org:661"
    }, 
    "keywords": [
      "quantum magnetism", 
      "2D materials", 
      "quantum chemistry calculations", 
      "density functional calculations", 
      "CrI3", 
      "SNSF", 
      "MARVEL", 
      "CSCS"
    ], 
    "conceptrecid": "660", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1088/2053-1583/ab7cab", 
        "url": "https://doi.org/10.1088/2053-1583/ab7cab", 
        "comment": "Paper in which data is discussed", 
        "citation": "M. Pizzochero, R. Yadav, O. V. Yazyev, 2D Mater. 7, 035005 (2020)."
      }, 
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/1911.12150", 
        "comment": "Preprint of the paper above", 
        "citation": "M. Pizzochero, R. Yadav, O. V. Yazyev, arXiv:1911.12150 (2019)"
      }
    ], 
    "publication_date": "Jan 19, 2021, 17:45:24", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "661", 
    "description": "The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the microscopic interactions underlying the magnetic response of these crystals is of primary importance. Here, we combine model Hamiltonians with multireference configuration interaction wavefunctions to accurately determine the strength of the spin couplings in the prototypical single-layer magnet CrI\u2083. Our calculations identify the (ferromagnetic) Heisenberg exchange interaction J = \u22121.44 meV as the dominant term, being the inter-site magnetic anisotropies substantially weaker. We also find that single-layer CrI\u2083 features an out-of-plane easy axis ensuing from a single-ion anisotropy A = \u22120.10 meV, and predict g-tensor in-plane components gxx = gyy = 1.90 and out-of-plane component gzz \u2009=\u20091.92. In addition, we assess the performance of a dozen widely used density functionals against our accurate correlated wavefunctions calculations and available experimental data, thereby establishing reference results for future first-principles investigations. Overall, our findings offer a firm theoretical ground to recent experimental observations.", 
    "version": 1, 
    "contributors": [
      {
        "email": "michele.pizzochero@epfl.ch", 
        "affiliations": [
          "Institute of Physics, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pizzochero", 
        "givennames": "Michele"
      }, 
      {
        "email": "ravi.yadav@epfl.ch", 
        "affiliations": [
          "Institute of Physics, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Yadav", 
        "givennames": "Ravi"
      }, 
      {
        "email": "oleg.yazyev@epfl.ch", 
        "affiliations": [
          "Institute of Physics, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "V. Yazyev", 
        "givennames": "Oleg"
      }
    ], 
    "edited_by": 100
  }, 
  "updated": "2021-01-19T16:45:24.118032+00:00"
}