{
  "id": "0808.0729",
  "version": "v1",
  "published": "2008-08-05T21:02:52.000Z",
  "updated": "2008-08-05T21:02:52.000Z",
  "title": "An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors",
  "authors": [
    "Luiz G. Ferreira",
    "Marcelo Marques",
    "Lara K. Teles"
  ],
  "comment": "Zip file containing .tex and 6 .ps figures",
  "doi": "10.1103/PhysRevB.78.125116",
  "categories": [
    "cond-mat.mtrl-sci"
  ],
  "abstract": "The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half-ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half-occupation is equivalent to introducing the hole self-energy (electrostatic and exchange-correlation) into the Schroedinger equation. The argument then becomes simple: the eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the SIC equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self-energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2008-08-05T21:02:52.000Z"
    }
  ],
  "analyses": {
    "subjects": [
      "71.15.-m",
      "31.15.-p",
      "71.20.Mq"
    ],
    "keywords": [
      "density functional theory",
      "accurate calculation",
      "approximation",
      "atomic ionization potentials",
      "semiconductor infinite system"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "APS",
      "journal": "Physical Review B",
      "year": 2008,
      "month": "Sep",
      "volume": 78,
      "number": 12,
      "pages": 125116
    },
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2008PhRvB..78l5116F"
    }
  }
}