{
  "id": "1412.7956",
  "version": "v1",
  "published": "2014-12-26T16:46:25.000Z",
  "updated": "2014-12-26T16:46:25.000Z",
  "title": "Derivation of the spin Hamiltonians for Fe in MgO",
  "authors": [
    "Alejandro Ferrón",
    "Fernando Delgado",
    "Joaquín Fern'andez-Rossier"
  ],
  "comment": "10 pages, 7 Figures",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.str-el"
  ],
  "abstract": "A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure employing standard density functional theory (DFT), based on generalized-gradient approximation (GGA), using plane waves as a basis set. The corresponding basis of atomic-like maximally localized Wannier functions is derived and used to represent the DFT Hamiltonian, resulting in a tight-binding model for the atomic orbitals of the magnetic impurity. The third step is to solve, by exact numerical diagonalization, the N electron problem in the open shell of the magnetic atom, including both effect of spin-orbit and Coulomb repulsion. Finally, the low energy sector of this multi-electron Hamiltonian is mapped into effective spin models that, in addition to the spin matrices S, can also include the orbital angular momentum L when appropriate. We successfully apply the method to Fe in MgO, considering both, the undistorted and Jahn-Teller (JT) distorted cases. Implications for the influence of Fe impurities on the performance of magnetic tunnel junctions based on MgO are discussed.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2014-12-26T16:46:25.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "spin hamiltonian",
      "maximally localized wannier functions",
      "structure employing standard density functional",
      "employing standard density functional theory"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "doi": "10.1088/1367-2630/17/3/033020",
      "journal": "New Journal of Physics",
      "year": 2015,
      "month": "Mar",
      "volume": 17,
      "number": 3,
      "pages": "033020"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 10,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2015NJPh...17c3020F"
    }
  }
}