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@MISC{Rssmann:1008877,
      author       = {Rüssmann, Philipp and Blügel, Stefan},
      title        = {{D}ensity functional {B}ogoliubov-de {G}ennes analysis of
                      superconducting {N}b and {N}b(110) surfaces},
      volume       = {2021.163},
      publisher    = {Materials Cloud},
      reportid     = {FZJ-2023-02521},
      year         = {2021},
      abstract     = {Material-specific calculations based on density functional
                      theory play a major role in understanding and designing the
                      properties of quantum matter. In the field of topological
                      quantum computing there is an intense search for material
                      systems that have the ability to realize Majorana zero
                      modes. The ability to combine the accurate electronic
                      structure, that is accessible from density functional
                      theory, with superconductivity can help gaining
                      material-specific insights and may contribute to the
                      understanding and realization of Majorana zero modes in
                      solid state systems. In this work we report on our
                      implementation of the Bogoliubov-de Gennes method into the
                      JuKKR code [https://jukkr.fz-juelich.de], an implementation
                      of the all-electron, full-potential Korringa-Kohn-Rostoker
                      Green function method, which allows a material-specific
                      description of inhomogeneous superconductors and
                      heterostructures on the basis of density functional theory.
                      We describe the formalism and report on calculations for the
                      s-wave superconductor Nb. We compare the properties of the
                      superconducting state both in the bulk and for (110) thin
                      films of different thickness. We comment on the importance
                      of spin-orbit coupling, the effect of surface relaxations
                      and the influence of a softening of phonon modes on the
                      surface for the resulting superconducting gap.This dataset
                      contains the Fleur and KKR calculations that were done in
                      this study using the AiiDA-Fleur and AiiDA-KKR plugins and a
                      tutorial that introduces the practical use of AiiDA-KKR for
                      BdG calculations.},
      keywords     = {density functional theory (Other) / Superconductivity
                      (Other) / Bogoliubov-de Gennes (Other) / JuKKR (Other) /
                      AiiDA-KKR (Other) / Nb (Other) / Surface (Other)},
      cin          = {PGI-1 / IAS-1 / JARA-HPC / JARA-FIT},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080012_20140620$ / $I:(DE-82)080009_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521) / EXC 2004:  Matter
                      and Light for Quantum Computing (ML4Q) (390534769)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(BMBF)390534769},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.24435/MATERIALSCLOUD:9B-FV},
      url          = {https://juser.fz-juelich.de/record/1008877},
}