{
  "id": "2402.09610",
  "version": "v1",
  "published": "2024-02-14T22:56:19.000Z",
  "updated": "2024-02-14T22:56:19.000Z",
  "title": "Spin-orbit torque in single-molecule junctions from ab initio",
  "authors": [
    "María Camarasa-Gómez",
    "Daniel Hernangómez-Pérez",
    "Ferdinand Evers"
  ],
  "comment": "7 pages + 5 figures; Supporting Information (16 pages + 3 figures)",
  "journal": "J. Phys. Chem. Lett. 15, 5747 (2024)",
  "doi": "10.1021/acs.jctc.3c01230",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci"
  ],
  "abstract": "The use of electric fields applied across magnetic heterojunctions that lack spatial inversion symmetry has been previously proposed as a non-magnetic mean of controlling localized magnetic moments through spin-orbit torques (SOT). The implementation of this concept at the single-molecule level has remained a challenge, however. Here, we present first-principle calculations of SOT in a single-molecule junction under bias and beyond linear response. Employing a self-consistency scheme invoking density functional theory and non-equilibrium Green's function theory, we compute the current-induced SOT. Responding to this torque, a localized magnetic moment can tilt. Within the linear regime our quantitative estimates for the SOT in single-molecule junctions yield values similar to those known for magnetic interfaces. Our findings contribute to an improved microscopic understanding of SOT in single molecules.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2024-02-14T22:56:19.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "spin-orbit torque",
      "ab initio",
      "invoking density functional theory",
      "scheme invoking density functional",
      "single-molecule junctions yield values similar"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "ACS"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 7,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}