{
  "id": "2206.01072",
  "version": "v1",
  "published": "2022-06-02T14:39:36.000Z",
  "updated": "2022-06-02T14:39:36.000Z",
  "title": "Magnetic ground state of supported monatomic Fe chains from first principles",
  "authors": [
    "Balázs Nagyfalusi",
    "László Udvardi",
    "László Szunyogh"
  ],
  "comment": "11 pages, 8 figures",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci",
    "cond-mat.other"
  ],
  "abstract": "A new computational scheme is presented based on a combination of the conjugate gradient and the Newton-Raphson method to self-consistently minimize the energy within spin-density functional theory, thus to identify the ground state magnetic order of a cluster of magnetic atoms. The applicability of the new \\textit{ab initio} optimization method is demonstrated on Fe chains deposited on different metallic substrates. The obtained magnetic ground states of the Fe chains on Rh(111) are analyzed in details and a good comparison is found with those gained from an extended Heisenberg model containing first principles based interaction parameters. Moreover, the effect of the different bilinear spin-spin interactions in the formation of the magnetic ground states is monitored. In case of Fe chains on Nb(110) spin-spiral configurations with opposite rotational sense are found as compared to previous spin-model results which hints on the importance of higher order chiral interactions. The wavelength of the spin-spiral states of Fe chains on Re(0001) was obtained in good agreement with scanning tunneling microscopy experiments.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2022-06-02T14:39:36.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "magnetic ground state",
      "supported monatomic fe chains",
      "heisenberg model containing first principles",
      "higher order chiral interactions"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 11,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}