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@ARTICLE{Zimmermann:863417,
      author       = {Zimmermann, Bernd and Bihlmayer, Gustav and Böttcher,
                      Marie and Bouhassoune, Mohammed and Lounis, Samir and
                      Sinova, Jairo and Heinze, Stefan and Blügel, Stefan and
                      Dupé, Bertrand},
      title        = {{C}omparison of first-principles methods to extract
                      magnetic parameters in ultrathin films: {C}o/{P}t(111)},
      journal      = {Physical review / B},
      volume       = {99},
      number       = {21},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2019-03487},
      pages        = {214426},
      year         = {2019},
      abstract     = {We compare three distinct computational approaches based on
                      first-principles calculations within density functional
                      theory to explore the magnetic exchange and the
                      Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer
                      on Pt(111), namely, (i) the method of infinitesimal
                      rotations of magnetic moments based on the
                      Korringa-Kohn-Rostoker (KKR) Green function method, (ii) the
                      generalized Bloch theorem applied to spiraling magnetic
                      structures and (iii) supercell calculations with
                      noncollinear magnetic moments, the latter two being based on
                      the full-potential linearized augmented plane wave (FLAPW)
                      method. In particular, we show that the magnetic interaction
                      parameters entering micromagnetic models describing the
                      long-wavelength deviations from the ferromagnetic state
                      might be different from those calculated for fast rotating
                      magnetic structures, as they are obtained by using
                      (necessarily rather small) supercell or large spin-spiral
                      wave vectors. In the micromagnetic limit, which we motivate
                      to use by an analysis of the Fourier components of the
                      domain-wall profile, we obtain consistent results for the
                      spin stiffness and DMI spiralization using methods (i) and
                      (ii). The calculated spin stiffness and Curie temperature
                      determined by subsequent Monte Carlo simulations are
                      considerably higher than estimated from the bulk properties
                      of Co, a consequence of a significantly increased
                      nearest-neighbor exchange interaction in the Co monolayer
                      $(+50\%).$ The calculated results are carefully compared
                      with the literature.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Magnetic Anisotropy of Metallic Layered Systems and
                      Nanostructures $(jiff13_20131101)$ / Magnetic Skyrmions from
                      first-principles $(jias1a_20181101)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff13_20131101$ /
                      $G:(DE-Juel1)jias1a_20181101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000471949900002},
      doi          = {10.1103/PhysRevB.99.214426},
      url          = {https://juser.fz-juelich.de/record/863417},
}