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@ARTICLE{Leai:14822,
      author       = {Ležaić, Marjana and Mavropoulos, Ph. and Blügel, S. and
                      Ebert, Hubert},
      title        = {{C}omplex magnetic behavior and high spin polarization in
                      {F}e$_{3-x}${M}n$_{x}${S}i alloys},
      journal      = {Physical review / B},
      volume       = {83},
      number       = {9},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-03436},
      pages        = {094434},
      year         = {2011},
      note         = {We would like to thank the Supercomputing Center of the
                      Forschungszentrum Julich (JSC) for providing computational
                      time. This work was funded in part by the Young
                      Investigators Group Programme of the Helmholtz Association
                      "Computational Nanoferronics Laboratory," Contract No.
                      VH-NG-409.},
      abstract     = {Fe3Si is a ferromagnetic material with possible
                      applications in magnetic tunnel junctions. When doped with
                      Mn, the material shows a complex magnetic behavior, as
                      suggested by older experiments. We employed the
                      Korringa-Kohn-Rostoker Green-function method within
                      density-functional theory in order to study the alloy
                      Fe3-xMnxSi, with 0 <= x <= 1. Chemical disorder is described
                      within the coherent potential approximation. In agreement
                      with experiment, we find that the Mn atoms align
                      ferromagnetically to the Fe atoms, and that the
                      magnetization and Curie temperature drop with increasing Mn
                      concentration x. The calculated spin polarization P at the
                      Fermi level varies strongly with x, from P = -0.3 at x = 0
                      (ordered Fe3Si) through P = 0 at x = 0.28, to P = +1 for x >
                      0.75; i.e., at high Mn concentrations the system is half
                      metallic. We discuss the origin of the trends of magnetic
                      moments, exchange interactions, Curie temperature, and the
                      spin polarization.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / JARA-FIT / JARA-SIM / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)VDB1045 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien
                      (FUEK412) / 422 - Spin-based and quantum information
                      (POF2-422)},
      pid          = {G:(DE-Juel1)FUEK412 / G:(DE-HGF)POF2-422},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000288944800006},
      doi          = {10.1103/PhysRevB.83.094434},
      url          = {https://juser.fz-juelich.de/record/14822},
}