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@PHDTHESIS{Schweflinghaus:283061,
      author       = {Schweflinghaus, Benedikt Johannes},
      title        = {{F}irst-principles investigation of inelastic magnetic
                      excitations in nanostructures deposited on surfaces},
      volume       = {117},
      school       = {RWTH Aachen},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2016-01743},
      isbn         = {978-3-95806-115-6},
      series       = {Schriften des Forschungszentrums Jülich. Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {V, 204 S.},
      year         = {2016},
      note         = {RWTH Aachen, Diss., 2015},
      abstract     = {This thesis provides a theoretical description of inelastic
                      scanning tunneling spectroscopy(ISTS), using a newly
                      developed first-principles approach, by combining
                      time-dependentdensity functional theory and many-body
                      perturbation theory. The Korringa-Kohn-Rostoker Green
                      function method is utilized, since it affords a real-space
                      description of nanostructures, well-suited to the ISTS
                      context. The central quantity is the electron self-energy,
                      containing the interactions between the tunneling electrons
                      and the spin excitations of the nanostructure. This
                      self-energy leads to a renormalized electronic structure in
                      the vacuum region above the adsorbate, which can be directly
                      compared with the experimental ISTS signal, in the spirit of
                      the Tersoff-Hamann approximation. As a first application,
                      the developed method is applied to individual 3$\textit{d}$
                      transition-metal adatoms (Cr, Mn, Fe, and Co) deposited on
                      metallic surfaces (Cu(111) and Pt(111)). The obtained
                      magnetic excitation spectra for the regarded structures show
                      differences in the excitation lifetime and the $\textit{g}$
                      shift, which can be attributed to the electronic structure
                      of both, the adsorbate and the substrate. The calculated
                      theoretical inelastic spectra reveal different non-trivial
                      shapes of the excitation signatures, that vary with distance
                      to the adsorbate. Observed asymmetries in these spectra
                      could explain asymmetries in experimental findings.
                      Furthermore, some spectra show additional bound states
                      (satellites) that are not predictable by use of a simple
                      Heisenberg model. For Fe and Co adatoms on Pt(111) the
                      impact of hydrogen contamination on the excitation spectrum
                      is investigated. In agreement to experimental findings, the
                      presence or absence of hydrogen has a significant impact on
                      the shape of the excitation spectrum. In addition to the
                      above analysis, we also consider clusters of two or more
                      3$\textit{d}$ transition-metal adatoms deposited on the
                      Cu(111) surface, investigating the resulting magnetic
                      excitation spectra. The magnetic moments are coupled by the
                      exchange interaction which results in different excitation
                      modes of acoustic and optical character. The obtained
                      excitation spectra depend on the regarded adatom species,
                      the interatomic distance, the alignment of the magnetic
                      moments, the number of involved atoms, as well as the
                      arrangement on the surface. A comparison of a ring and a
                      chain structure reveals the impact of geometrical topology
                      on magnetic excitations. The semiclassical
                      Landau-Lifshitz-Gilbert model is used to provide an
                      insightful interpretation of the first-principles
                      spin-excitation modes.},
      cin          = {IAS-1 / PGI-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      url          = {https://juser.fz-juelich.de/record/283061},
}