{
  "id": "1512.07540",
  "version": "v1",
  "published": "2015-12-23T16:47:36.000Z",
  "updated": "2015-12-23T16:47:36.000Z",
  "title": "Density Functional Theory of the Seebeck coefficient in the Coulomb blockade regime",
  "authors": [
    "Kaike Yang",
    "Enrico Perfetto",
    "Stefan Kurth",
    "Gianluca Stefanucci",
    "Roberto D'Agosta"
  ],
  "comment": "5 pages, 4 figures",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the Landauer-B\\\"uttiker approach to quantum transport. This combination, however, suffers from serious drawbacks for devices in the Coulomb blockade regime. We show how to cure the theory through a simple correction in terms of the {\\em temperature derivative} of the exchange correlation potential. Our results compare well with both rate equations and experimental findings on carbon nanotubes.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2015-12-23T16:47:36.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "coulomb blockade regime",
      "density functional theory calculations",
      "exchange correlation potential",
      "seebeck coefficient plays",
      "simple correction"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 5,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}