{
  "id": "cond-mat/0501178",
  "version": "v1",
  "published": "2005-01-09T17:19:08.000Z",
  "updated": "2005-01-09T17:19:08.000Z",
  "title": "First-principles calculations of the magnetism of Fe$_2$O$_2$H$_2$",
  "authors": [
    "Sergey Stolbov",
    "Richard A. Klemm",
    "Talat S. Rahman"
  ],
  "comment": "4 pages, 2 figures, 5 tables",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci"
  ],
  "abstract": "By expanding the wave function in plane waves, we use the pseudopotential method of density functional theory within the generalized gradient approximation to calculate the effective magnetic coupling energies of the S=5/2 spins in the Fe2 dimer, approximated as Fe$_2$O$_2$H$_2$. Setting the Fe-O bond length at the value corresponding to the minimum total energy, we find the difference in antiferromagnetic and ferromagnetic exchange energies as a function of the Fe-O-Fe bond angle $\\theta$. The effective interaction is antiferromagnetic for 63$^{\\circ}<\\theta<105^{\\circ}$, and is ferromagnetic otherwise. Full potential augmented plane wave calculations were also performed at $\\theta=100,105^{\\circ}$, confirming these results, and providing information relevant to the local anisotropy of the spin interactions.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2005-01-09T17:19:08.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "first-principles calculations",
      "potential augmented plane wave calculations",
      "full potential augmented plane wave",
      "fe-o bond length",
      "minimum total energy"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 4,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2005cond.mat..1178S"
    }
  }
}