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@ARTICLE{Galanakis:154962,
      author       = {Galanakis, I. and Şaşıoğlu, E. and Blügel, S. and
                      Özdoğan, K.},
      title        = {{V}oids-driven breakdown of the local-symmetry and
                      {S}later-{P}auling rule in half-metallic {H}eusler
                      compounds},
      journal      = {Physical review / B},
      volume       = {90},
      number       = {6},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-04171},
      pages        = {064408},
      year         = {2014},
      abstract     = {Slater-Pauling (SP) rules connect the magnetic and
                      electronic properties of the half-metallic (HM)
                      Heuslercompounds. Employing first-principles electronic
                      structure calculations we explore the validity of the SP
                      rulesin the case of transition from HM semi-Heusler
                      compounds to various cases of HM full-Heusler compounds.We
                      show that the coherent-potential approximation yields
                      half-metallicity and thus a generalized version of theSP
                      rules can be derived. On the contrary, supercell
                      calculations, which are expected to describe the
                      experimentalsituation more accurately, show that the energy
                      gap considerably shrinks for the intermediate compounds and
                      inseveral cases the half-metallicity is completely
                      destroyed. The origin of this behavior is attributed to the
                      voids,which influence the symmetry of the lattice.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000345739300002},
      doi          = {10.1103/PhysRevB.90.064408},
      url          = {https://juser.fz-juelich.de/record/154962},
}