{
  "id": "2203.04730",
  "version": "v1",
  "published": "2022-03-09T14:11:55.000Z",
  "updated": "2022-03-09T14:11:55.000Z",
  "title": "First-principles study of the electronic and optical properties of Ho$_{\\rm W}$ impurities in tungsten disulfide",
  "authors": [
    "Michael N. Leuenberger",
    "M. A. Khan"
  ],
  "comment": "8 pages",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "The electronic and optical properties of single-layer (SL) tungsten disulfide (WS$_2$) in the presence of substitutional Holmium impurities (Ho$_{\\rm W}$) are studied. Although Ho is much larger than W, density functional theory (DFT) including spin-orbit coupling is used to show that Ho:SL WS$_2$ is stable. The magnetic moment of the Ho impurity is found to be 4.75$\\mu_B$ using spin-dependent DFT. The optical selection rules identified in the optical spectrum match exactly the optical selection rules derived by means of group theory. The presence of neutral Ho$_W$ impurities gives rise to localized impurity states (LIS) with f-orbital character in the band structure. Using the Kubo-Greenwood formula and Kohn-Sham orbitals we obtain atom-like sharp transitions in the in-plane and out-of-plane components of the susceptibility tensor, Im$\\chi_{\\parallel}$ and Im$\\chi_{\\perp}$. The optical resonances are in good agreement with experimental data.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2022-03-09T14:11:55.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "tungsten disulfide",
      "optical properties",
      "first-principles study",
      "electronic",
      "optical selection rules"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 8,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}