General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials", 
    "keywords": [
      "2D materials", 
      "phonons", 
      "lattice dynamics", 
      "acoustic sum rule", 
      "AiiDA", 
      "SNSF", 
      "F.R.S.-FNRS."
    ], 
    "description": "The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general invariance and equilibrium conditions of the lattice potential; these allow to recover the quadratic dispersions of flexural phonons in low-dimensional materials, in agreement with the phenomenological model for long-wavelength bending modes. We prove that for any low-dimensional material, the bending modes can have a purely out-of-plane polarization in the vacuum direction and a quadratic dispersion in the long-wavelength limit. In addition, we propose an effective approach to treat the invariance conditions in crystals with non-vanishing Born effective charges where the long-range dipole-dipole interactions induce a contribution to the stress tensor. Our approach has been successfully applied to the phonon dispersions of 158 two-dimensional materials, opening new avenues for the studies of phonon-mediated properties of low-dimensional materials.\nThe dataset uploaded here contains an AiiDA database for new phonon dispersions of all 245 two-dimensional materials produced in this work and essential data for reproducing the main results of this work. These data include the modified q2r and matdyn code of Quantum ESPRESSO distribution, pseudopotentials used in this work, optimized crystal structures, interatomic force constants and phonon dispersions.", 
    "license": "Creative Commons Attribution Non Commercial Share Alike 4.0 International", 
    "references": [
      {
        "citation": "C. Lin, S. Ponc\u00e9, N. Marzari, arXiv (2022)", 
        "type": "Preprint"
      }
    ], 
    "doi": "10.24435/materialscloud:gf-3n", 
    "conceptrecid": "1270", 
    "publication_date": "Sep 12, 2022, 09:38:26", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1271"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "changpeng.lin@epfl.ch", 
        "familyname": "Lin", 
        "givennames": "Changpeng"
      }, 
      {
        "affiliations": [
          "European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00c9toiles 8, bte L07.03.01, B-1348 Louvain-la-Neuve, Belgium", 
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "samuel.ponce@uclouvain.be", 
        "familyname": "Ponc\u00e9", 
        "givennames": "Samuel"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch", 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }
    ], 
    "owner": 698, 
    "license_addendum": null, 
    "mcid": "2022.111", 
    "_files": [
      {
        "size": 1557, 
        "checksum": "md5:304b8d7c10affcaec3ba090c60a46f49", 
        "description": "A description of each file uploaded", 
        "key": "README.txt"
      }, 
      {
        "size": 55094856, 
        "checksum": "md5:b23f3b425e9339782a8a55f586c0c798", 
        "description": "An AiiDA database for new phonon dispersions of 245 2D materials", 
        "key": "2D_database.aiida"
      }, 
      {
        "size": 46804, 
        "checksum": "md5:512d915eecadef7ec3389eba12c74130", 
        "description": "Modified q2r and matdyn code", 
        "key": "code.zip"
      }, 
      {
        "size": 5571360, 
        "checksum": "md5:9ef0f8519accd3357fe1bb76c8d763d2", 
        "description": "Essential data for reproducing main results of this work", 
        "key": "data.zip"
      }
    ], 
    "id": "1271", 
    "status": "published"
  }, 
  "revision": 14, 
  "updated": "2022-09-12T07:38:26.238051+00:00", 
  "created": "2022-02-28T18:04:41.251541+00:00", 
  "id": "1271"
}