{
  "id": "1708.04472",
  "version": "v1",
  "published": "2017-08-15T12:20:29.000Z",
  "updated": "2017-08-15T12:20:29.000Z",
  "title": "Transport properties of Co in Cu(100) from first principles",
  "authors": [
    "C. García Fernández",
    "P. Abufager",
    "N. Lorente"
  ],
  "comment": "6 figures",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "The electronic transport properties of a point-contact system formed by a single Co atom adsorbed on Cu (100) and contacted by a copper tip is evaluated in the presence of intra-atomic Coulomb interactions and spin-orbit coupling. The calculations are performed using equilibrium Green's functions evaluated within density functional theory completed with a Hubbard $U$ term and spin-orbit interaction, as implemented in the Gollum package. We show that the contribution to the transmission between electrodes of spin-flip components is negative and scaling as $\\lambda^2/\\Gamma^2$ where $\\lambda$ is the SOC and $\\Gamma$ the Co atom-electrode coupling. Hence, due to this unfavorable ratio, SOC effects in transport in this system are small. However, we show that the spin-flip transmission component can increase by two orders of magnitude depending on the value of the Hubbard $U$ term. These effects are particularly important in the contact regime because of the prevalence of $d$-electron transport, while in the tunneling regime, transport is controlled by the $sp$-electron transmission and results are less dependent on the values of $U$ and SOC. Using our electronic structure and the elastic transmission calculations, we discuss the effect of $U$ and SOC on the well-known Kondo effect of this system.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2017-08-15T12:20:29.000Z"
    }
  ],
  "analyses": {
    "subjects": [
      "J.2"
    ],
    "keywords": [
      "first principles",
      "elastic transmission calculations",
      "intra-atomic coulomb interactions",
      "equilibrium greens functions",
      "density functional theory"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}