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@ARTICLE{Galanakis:3110,
      author       = {Galanakis, I. and Özdogan, K. and Sasioglu, E.},
      title        = {{A}b initio electronic and magnetic properties of
                      half-metallic {N}i{C}r{S}i and {N}i{M}n{S}i {H}eusler
                      alloys: {T}he role of defects and interfaces},
      journal      = {Journal of applied physics},
      volume       = {104},
      issn         = {0021-8979},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-3110},
      pages        = {083916},
      year         = {2008},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Using state-of-the-art first-principles calculations, we
                      study the properties of the ferromagnetic Heusler compounds
                      NiYSi, where Y stands for V, Cr, or Mn. NiCrSi and NiMnSi
                      contrary to NiVSi are half-metallic at their equilibrium
                      lattice constant exhibiting integer values of the total spin
                      magnetic moment, and thus we concentrate on these two
                      alloys. The minority-spin gap has the same characteristics
                      as for the well-known NiMnSb alloy being around similar to 1
                      eV. Upon tetragonalization, the gap is present in the
                      density of states even for expansion or contraction of the
                      out-of-plane lattice parameter by $5\%.$ The Cr-Cr and Mn-Mn
                      interactions make ferromagnetism extremely stable and the
                      Curie temperature exceeds 1000 K for NiMnSi. Surface and
                      interfaces with GaP, ZnS, and Si semiconductors are not
                      half-metallic but, in the case of NiCrSi, the Ni-based
                      contacts present spin polarization at the Fermi level around
                      $90\%.$ Finally, we show that there are two cases of defects
                      and atomic-swaps. The first ones, which involve the Cr (Mn)
                      and Si atoms, induce states at the edges of the gap, which
                      persists for a moderate concentration of defects. Defects
                      involving Ni atoms induce states localized within the gap
                      completely destroying the half-metallicity. Based on
                      single-impurity calculations, we associate these states to
                      the symmetry of the crystal. (C) 2008 American Institute of
                      Physics. [DOI: 10.1063/1.3005882]},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / JARA-FIT / IFF-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)VDB781},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Applied},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000260572100078},
      doi          = {10.1063/1.3005882},
      url          = {https://juser.fz-juelich.de/record/3110},
}