{
  "id": "1609.04328",
  "version": "v1",
  "published": "2016-09-14T16:04:38.000Z",
  "updated": "2016-09-14T16:04:38.000Z",
  "title": "A first-principles theory of Coulomb impurities on doped graphene: Application to calcium adatoms",
  "authors": [
    "Fabiano Corsetti",
    "Arash A. Mostofi",
    "Johannes Lischner"
  ],
  "comment": "5 pages, 3 figures",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "We investigate the electronic structure of doped graphene with a single adsorbed calcium (Ca) atom using a first-principles multiscale approach that combines linear-scaling density-functional theory, continuum Thomas-Fermi theory and large-scale tight-binding simulations. This approach accurately describes both the charge transfer between the adatom and graphene substrate and the long-range screening response of doped graphene to the Coulomb impurity. We show that 1.6 electrons are transferred from Ca to graphene, and analyze the effects of non-linearity, intraband and interband transitions and the exchange-correlation potential on the graphene response.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2016-09-14T16:04:38.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "doped graphene",
      "coulomb impurity",
      "calcium adatoms",
      "first-principles theory",
      "application"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 5,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}