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@PHDTHESIS{Zimmermann:171881,
      author       = {Zimmermann, Bernd},
      title        = {$\textit{{A}b initio}$ description of transverse transport
                      due to impurity scattering in transition-metals},
      volume       = {89},
      school       = {RWTH Aachen},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2014-05437},
      isbn         = {978-3-89336-985-0},
      series       = {Schriften des Forschungszentrums Jülich. Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {164 S.},
      year         = {2014},
      note         = {RWTH Aachen, Diss., 2010},
      abstract     = {This thesis attempts to shed light on various spin-orbit
                      driven transport phenomenain materials, as a crucial for the
                      further development of the field of spintronics.
                      Inparticular, we address the skew-scattering mechanism in
                      dilute alloys, which gives rise to the anomalous and spin
                      Hall effect, as well as spin-relaxation processes. We create
                      the tools to access these quantities from $\textit{ab
                      initio}$ calculations in the framework of the full-potential
                      all-electron Korringa-Kohn-Rostoker Green-function method,
                      by (a) developing and implementing a new tetrahedron method
                      for the calculation of complicated, multi-sheeted Fermi
                      surfaces even of complex transition-metal compounds, and (b)
                      developing an efficiently parallelized and thus highly
                      scalable computer program (up to thousands of processors)
                      for the precise calculation of scattering properties. In a
                      first application of the new tetrahedron method, we
                      calculate the Elliott-Yafet spin-mixing parameter on the
                      Fermi surfaces of 5$\textit{d}$ and 6$\textit{sp}$ metals,
                      and discover a yet unexplored dependence on the electron's
                      spin-polarization direction. As we show, this anisotropy can
                      reach gigantic values in uniaxial hcp crystals due to the
                      emergenceof large spin-ip hot-areas or hot-loops on the
                      Fermi surface, supported by the low symmetry of the hcp
                      crystal. A simple model is able to reveal an interesting
                      interplay between the orbital character of the states at
                      special points, lines or areas in the Brillouin zone and the
                      matrix-elements of the spin-flip part of the spin-orbit
                      coupling operator. We further calculate the skew-scattering
                      contribution to the anomalous Hall effect(AHE) in dilute
                      alloys based on a ferromagnetic host for the first time. A
                      systematic study of 3$\textit{d}$ impurities in bcc Fe, as
                      well as the non-magnetic hosts Pd, Pt and Au, allows us to
                      identify trends across the periodic table. In all our
                      calculations, we also observe a strong correlation between
                      the spin Hall effect and anomalous Hall effect in these
                      materials, which is of interest for the creation and
                      detection of strongly spin-polarized currents. A
                      Fermi-surface analysis of the contributions to the AHE
                      reveals a non-trivial, peaked behavior at small hot-spots
                      around spin-orbit lifted degeneracies. We then proceed to
                      the more complicated $\textit{L}$1$_{0}$-ordered alloy FePt
                      and address different kinds of disorder. We showcase the
                      power of our method by treating the very complicated
                      compounds Fe$_{x}$Mn$_{1-x}$Si and MnSi$_{1-x}$Ge$_{x}$,
                      based on the non-Fermi liquid manganese silicide (MnSi).
                      Finally, we also calculate the pure spin Hall effect for
                      4$\textit{d}$/5$\textit{sp}$ and
                      5$\textit{d}$/6$\textit{sp}$ impurities in fcc Ir and hcp Re
                      hosts. For the latter, we discover a strong dependence on
                      the electron's spin-polarization direction.},
      keywords     = {Dissertation (GND)},
      cin          = {PGI-1 / IAS-1},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      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/171881},
}