Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI₃ two-dimensional magnets

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{
  "revision": 5, 
  "id": "1803", 
  "created": "2023-06-21T14:52:30.005918+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:6n-4q", 
    "status": "published", 
    "title": "Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI\u2083 two-dimensional magnets", 
    "mcid": "2023.96", 
    "license_addendum": null, 
    "_files": [
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    "owner": 5, 
    "_oai": {
      "id": "oai:materialscloud.org:1803"
    }, 
    "keywords": [
      "CrI3", 
      "magnons", 
      "phonons", 
      "magnon-phonon coupling", 
      "TDDFT", 
      "DFPT", 
      "MARVEL", 
      "Quantum ESPRESSO"
    ], 
    "conceptrecid": "1802", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2105.04531", 
        "comment": "Preprint where the data is discussed", 
        "citation": "Pietro Delugas, Oscar Baseggio, Iurii Timrov, Stefano Baroni, Tommaso Gorni, \"Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 2D magnets\", arXiv:2105.04531."
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevB.107.214452", 
        "url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.214452", 
        "comment": "Paper where the data is discussed", 
        "citation": "Pietro Delugas, Oscar Baseggio, Iurii Timrov, Stefano Baroni, and Tommaso Gorni, Phys. Rev. B 107, 214452 (2023)."
      }
    ], 
    "publication_date": "Jun 22, 2023, 10:53:13", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1803", 
    "description": "Recent neutron-diffraction experiments in honeycomb CrI\u2083 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kitaev (DM/K) interactions and suggested to set the stage for topologically protected edge states to sustain non-dissipative spin transport. We perform state-of-the-art simulations of the spin-wave spectra in monolayer CrI\u2083, based on time-dependent density-functional perturbation theory (TDDFpT) and fully accounting for spin-orbit couplings (SOC) from which DM/K interactions ultimately stem. While our results are in qualitative agreement with experiments, the computed TDDFpT magnon gap at the Dirac point is found to be 0.47 meV, roughly six times smaller than the most recent experimental estimates, so questioning that intralayer anisotropies alone can explain the observed gap. Lattice-dynamical calculations, performed within density-functional perturbation theory (DFpT), indicate that a substantial degeneracy and a strong coupling between vibrational and magnetic excitations exist in this system, providing a possible additional gap-opening mechanism in the spin-wave spectra. To pursue this path, we introduce an interacting magnon-phonon Hamiltonian featuring a linear coupling between lattice and spin fluctuations, enabled by the magnetic anisotropy induced by SOC. Upon determination of the relevant interaction constants by DFpT and supercell calculations, this model allows us to propose magnon-phonon interactions as an important microscopic mechanism responsible for the enhancement of the gap in the range of \u22484meV around the Dirac point of the CrI\u2083 monolayer.", 
    "version": 1, 
    "contributors": [
      {
        "email": "pdelugas@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy, European Union", 
          "Quantum ESPRESSO Foundation, Cambridge CB24 6AZ, United Kingdom"
        ], 
        "familyname": "Delugas", 
        "givennames": "Pietro"
      }, 
      {
        "email": "obaseggi@sissa.it", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy, European Union"
        ], 
        "familyname": "Baseggio", 
        "givennames": "Oscar"
      }, 
      {
        "email": "iurii.timrov@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole 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", 
          "Quantum ESPRESSO Foundation, Cambridge CB24 6AZ, United Kingdom", 
          "CNR - Istituto dell\u2019Officina dei Materiali, SISSA, 34136 Trieste, Italy, European Union"
        ], 
        "familyname": "Baroni", 
        "givennames": "Stefano"
      }, 
      {
        "email": "gornitom@gmail.com", 
        "affiliations": [
          "LPEM, ESPCI Paris, PSL Research University, CNRS, Sorbonne Universit\u00e9, 75005 Paris, France, European Union"
        ], 
        "familyname": "Gorni", 
        "givennames": "Tommaso"
      }
    ], 
    "edited_by": 5
  }, 
  "updated": "2023-07-02T15:39:49.172027+00:00"
}