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@PHDTHESIS{Bauer:151022,
      author       = {Bauer, David Siegfried Georg},
      title        = {{D}evelopment of a relativistic full-potential
                      first-principles multiple scattering {G}reen function method
                      applied to complex magnetic textures of nano structures at
                      surfaces},
      volume       = {79},
      school       = {RWTH Aachen},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2014-01052},
      isbn         = {978-3-89336-934-8},
      series       = {Schriften des Forschungszentrums Jülich. Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {193 S.},
      year         = {2014},
      note         = {RWTH Aachen, Diss., 2009},
      abstract     = {This thesis is concerned with the quantum mechanical
                      investigation of a novel class of magnetic phenomena in
                      atomic- and nanoscale-sized systems deposited on surfaces or
                      embedded in bulk materials that result from a competition
                      between the exchange and the relativistic spin-orbit
                      interactions. The thesis is motivated by the observation of
                      novel spin-textures of one- and two-dimensional periodicity
                      of nanoscale pitchlength exhibiting a unique winding sense
                      observed in ultra-thin magnetic lms on nonmagnetic metallic
                      substrates with a large spin-orbit interaction. The goal is
                      to extend this eld to magnetic clusters and nano-structures
                      of nite size in order to investigate in how far the size of
                      the cluster and the atoms at the edge of the cluster or
                      ribbon that are particular susceptible to relativistic eects
                      change the balance betweendierent interactions and thus lead
                      to new magnetic phenomena. As an example, the challenging
                      problem of Fe nano-islands on Ir(111) is addressed in detail
                      as for an Fe monolayer on Ir(111) a magnetic nanoskyrmion
                      lattice was observed as magnetic structure.To achieve this
                      goal a new rst-principles all-electron electronic structure
                      code based on density functional theory was developed. The
                      method of choice is the Korringa-Kohn-Rostoker (KKR)
                      impurity Green function method, resorting on a multiple
                      scattering approach. This method has been conceptually
                      further advanced to combine the neglect of any shape
                      approximation to the full potential, with the treatment
                      ofnon-collinear magnetism, of the spin-orbit interaction, as
                      well as of the structural relaxation together with the
                      perfect embedding of a nite size magnetic cluster of atoms
                      into a surface or a bulk environment. For this purpose the
                      formalism makes use of an expansion of the Green function
                      involving explicitly left- and right-hand side scattering
                      solutions. Relativistic eects are treated via the
                      scalar-relativistic approximation and a spin-orbit coupling
                      term treated self-consistently. This required the
                      development of a new algorithm to solve the relativistic
                      quantum mechanical scattering problem for a single atom with
                      a non-spherical potential formulated in terms of the
                      Lippmann-Schwinger integral equation. Prior to the
                      investigation of the Fe nano-islands, the magnetic structure
                      of an Fe monolayer is studied using atomistic spin-dynamics
                      on the basis of a classical model Hamiltonian, which uses
                      realistic coupling parameters obtained from rst principles.
                      It is shown that this method is capable to nd the
                      experimentally determined magnetic structure. [...]},
      keywords     = {Dissertation (GND)},
      cin          = {IAS-1 / PGI-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)11},
      url          = {https://juser.fz-juelich.de/record/151022},
}