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@ARTICLE{Brahimi:819905,
      author       = {Brahimi, Samy and Bouzar, Hamid and Lounis, Samir},
      title        = {{G}iant perpendicular magnetic anisotropy energies in
                      {C}o{P}t thin films: impact of reduced dimensionality and
                      imperfections},
      journal      = {Journal of physics / Condensed matter},
      volume       = {28},
      number       = {49},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2016-05481},
      pages        = {496002},
      year         = {2016},
      abstract     = {The impact of reduced dimensionality on the magnetic
                      properties of the tetragonal L10 CoPt alloy is investigated
                      from ab initio considering several kinds of surface defects.
                      By exploring the dependence of the magnetocrystalline
                      anisotropy energy (MAE) on the thickness of CoPt thin films,
                      we demonstrate the crucial role of the chemical nature of
                      the surface. For instance, Pt-terminated thin films exhibit
                      huge MAEs which can be $1000\%$ larger than those of
                      Co-terminated films. Besides the perfect thin films, we
                      scrutinize the effect of defective surfaces such as stacking
                      faults or anti-sites on the surface layers. Both types of
                      defects reduce considerably the MAE with respect to the one
                      obtained for Pt-terminated thin films. A detailed analysis
                      of the electronic structure of the thin films is provided
                      with a careful comparison to the CoPt bulk case. The
                      behavior of the MAEs is then related to the location of the
                      different virtual bound states utilizing second order
                      perturbation theory.},
      cin          = {IAS-1 / PGI-1 / JARA-HPC / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080012_20140620$ / $I:(DE-82)080009_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000405193400001},
      doi          = {10.1088/0953-8984/28/49/496002},
      url          = {https://juser.fz-juelich.de/record/819905},
}