---
res:
  bibo_abstract:
  - "<jats:title>Abstract</jats:title>\r\n               <jats:p>Theoretical spectroscopy
    based on double perturbation theory is typically challenged by systems with large
    orbital hyperfine splitting. Therefore, we here derive a rigorous, non-perturbative
    scheme starting from Dirac’s equation which allows to calculate the contribution
    of the orbital HFI for complex structures including heavy atoms with strong spin-orbit
    coupling (SOC). Using the PAW formalism, the method has been implemented in the
    software package Quantum ESPRESSO. We show that the ‘orbital part’ actually scales
    with SOC strength if orbital quenching is hindered by low local symmetry, i.e.
    in case of dimers or atoms at surfaces. This holds true in particular when the
    unpaired electron is localized in quasi-atomic <jats:italic>p</jats:italic>-like
    orbitals. Here, the orbital part is by far not negligible, but becomes dominant
    by surpassing the dipolar contribution by a factor of five.</jats:p>@eng"
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Katharina
      foaf_name: Franzke, Katharina
      foaf_surname: Franzke
  - foaf_Person:
      foaf_givenName: Wolf Gero
      foaf_name: Schmidt, Wolf Gero
      foaf_surname: Schmidt
      foaf_workInfoHomepage: http://www.librecat.org/personId=468
    orcid: 0000-0002-2717-5076
  - foaf_Person:
      foaf_givenName: Uwe
      foaf_name: Gerstmann, Uwe
      foaf_surname: Gerstmann
      foaf_workInfoHomepage: http://www.librecat.org/personId=171
    orcid: 0000-0002-4476-223X
  bibo_doi: 10.1088/1742-6596/2701/1/012094
  bibo_issue: '1'
  bibo_volume: 2701
  dct_date: 2024^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/1742-6588
  - http://id.crossref.org/issn/1742-6596
  dct_language: eng
  dct_publisher: IOP Publishing@
  dct_title: Relativistic calculation of the orbital hyperfine splitting in complex
    microscopic structures@
...