First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet

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{
  "revision": 5, 
  "id": "1807", 
  "created": "2023-06-21T15:28:03.643345+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:rb-24", 
    "status": "published", 
    "title": "First-principles study of the gap in the spin excitation spectrum of the CrI\u2083 honeycomb ferromagnet", 
    "mcid": "2023.97", 
    "license_addendum": null, 
    "_files": [
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    "owner": 5, 
    "_oai": {
      "id": "oai:materialscloud.org:1807"
    }, 
    "keywords": [
      "CrI3", 
      "magnons", 
      "TDDFT", 
      "Dirac cone", 
      "Quantum ESPRESSO", 
      "MARVEL"
    ], 
    "conceptrecid": "1806", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2212.09516", 
        "comment": "Preprint where the data is discussed", 
        "citation": "Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Iurii Timrov, Stefano Baroni, \"First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet\", arXiv:2212.09516."
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevB.107.L220410", 
        "url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.L220410", 
        "comment": "Paper where the data is discussed", 
        "citation": "Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Iurii Timrov, and Stefano Baroni, Phys. Rev. B 107, L220410 (2023)."
      }
    ], 
    "publication_date": "Jun 22, 2023, 10:53:25", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1807", 
    "description": "The nature of the gap observed at the zone border in the spin excitation spectrum of CrI\u2083 quasi-two-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, which indicate that the observed gap results from a combination of spin-orbit and interlayer interaction effects. The former give rise to the anisotropic spin-spin interactions that are responsible for its very existence, while the latter determine both its displacement from the K point of the Brillouin zone, due to the in-plane lattice distortions induced by them, and an enhancement of its magnitude, in agreement with experiments and previous theoretical work based on a lattice model.", 
    "version": 1, 
    "contributors": [
      {
        "email": "gornitom@gmail.com", 
        "affiliations": [
          "LPEM, ESPCI Paris, PSL Research University, CNRS, Sorbonne Universit\u00e9, 75005 Paris, France, European Union"
        ], 
        "familyname": "Gorni", 
        "givennames": "Tommaso"
      }, 
      {
        "email": "obaseggi@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy, European Union"
        ], 
        "familyname": "Baseggio", 
        "givennames": "Oscar"
      }, 
      {
        "email": "pdelugas@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy, European Union"
        ], 
        "familyname": "Delugas", 
        "givennames": "Pietro"
      }, 
      {
        "email": "iurii.timrov@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) 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": "Timrov", 
        "givennames": "Iurii"
      }, 
      {
        "email": "baroni@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy, European Union", 
          "CNR - Istituto dell\u2019Officina dei Materiali, SISSA, 34136 Trieste, Italy, European Union"
        ], 
        "familyname": "Baroni", 
        "givennames": "Stefano"
      }
    ], 
    "edited_by": 5
  }, 
  "updated": "2023-07-02T15:38:23.634009+00:00"
}