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@ARTICLE{Brahimi:864119,
      author       = {Brahimi, Samy and Bouzar, Hamid and Lounis, Samir},
      title        = {{I}mpact of single atomic defects and vacancies on the
                      magnetic anisotropy energy of {C}o{P}t thin films},
      journal      = {Journal of physics / Condensed matter Condensed matter},
      volume       = {31},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.80390},
      reportid     = {FZJ-2019-04016},
      pages        = {435803},
      year         = {2019},
      abstract     = {The impact of surface vacancies and single adatoms on the
                      magnetic properties of tetragonal L10 CoPt thin films is
                      investigated from first principles. We consider Co and Fe
                      single adatoms deposited on a Pt-terminated thin film while
                      a Pt adatom is assumed to be supported by a Co-terminated
                      film. The vacancy is injected in the top-surface layer of
                      the films with both types of termination. After finding the
                      most stable location of the defects, we discuss their
                      magnetic properties tied to those of the substrate and
                      investigate the magnetocrystalline anisotropy energy (MAE).
                      Previous simulations (Brahimi et al 2016 J. Phys.: Condens.
                      Matter 28 496002) predicted a large out-of-plane surface MAE
                      for the Pt-terminated CoPt films (4 meV per f.u.) in
                      contrast to in-plane surface MAE for Co-terminated films
                      (−1 meV per f.u.). Here, we find that the surface MAE is
                      significantly modified upon the presence of the atomic
                      defects. All investigated defects induce an in-plane MAE,
                      which is large enough for Fe adatom and Pt vacancy to switch
                      the surface MAE from out-of-plane to in-plane for the
                      Pt-terminated films. Interestingly, among the investigated
                      defects Pt vacancy has the largest effect on the MAE in
                      contrast to Co vacancy, which induced the smallest but still
                      significant effect. This behavior is explained in terms of
                      the orbital moment anisotropy of the thin films.},
      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) /
                      Dynasore - Dynamical magnetic excitations with spin-orbit
                      interaction in realistic nanostructures (681405)},
      pid          = {G:(DE-HGF)POF3-142 / G:(EU-Grant)681405},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31284270},
      UT           = {WOS:000478807300002},
      doi          = {10.1088/1361-648X/ab2ffb},
      url          = {https://juser.fz-juelich.de/record/864119},
}