{
  "id": "2010.08470",
  "version": "v1",
  "published": "2020-10-16T16:12:27.000Z",
  "updated": "2020-10-16T16:12:27.000Z",
  "title": "Flexoelectricity in two-dimensional materials",
  "authors": [
    "Matteo Springolo",
    "Miquel Royo",
    "Massimiliano Stengel"
  ],
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "Flexoelectricity, the generation of a macroscopic polarization or voltage in response to strain gradients, is expected to be remarkably large in two-dimensional (2D) crystals. Here, building on recent developments in electronic-structure methods, we develop the theoretical tools to define and calculate flexoelectricity in 2D materials fully from first principles. In particular, we show that the voltage response to a flexural deformation can be calculated within a supercell geometry, corresponding to the surface unit cell of the flat configuration. By applying our methodology to graphene, silicene, phosphorene, BN and transition-metal dichalcogenide monolayers, we demonstrate that two distinct contributions exist, respectively of purely electronic and lattice-mediated nature. Within the former, we identify a key geometric term, originating from the rigid deformation of the unperturbed electronic density.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2020-10-16T16:12:27.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "two-dimensional materials",
      "flexoelectricity",
      "transition-metal dichalcogenide monolayers",
      "surface unit cell",
      "macroscopic polarization"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}