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@ARTICLE{Sasioglu:754,
      author       = {Sasioglu, E. and Sandratskii, L. M. and Bruno, P.},
      title        = {{R}ole of conduction electrons in mediating exchange
                      interactions in {M}n-based {H}eusler alloys},
      journal      = {Physical review / B},
      volume       = {77},
      number       = {6},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-754},
      pages        = {064417},
      year         = {2008},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Because of the large spatial separation of the Mn atoms in
                      Heusler alloys (d(Mn-Mn)>4 angstrom), the Mn 3d states
                      belonging to different atoms do not overlap considerably.
                      Therefore, an indirect exchange interaction between Mn atoms
                      should play a crucial role in the ferromagnetism of the
                      systems. To study the nature of the ferromagnetism of
                      various Mn-based semi- and full-Heusler alloys, we perform a
                      systematic first-principles calculation of the exchange
                      interactions in these materials. The calculation of the
                      exchange parameters is based on the frozen-magnon approach.
                      The Curie temperature is estimated within the mean-field
                      approximation. The calculations show that the magnetism of
                      the Mn-based Heusler alloys depends strongly on the number
                      of conduction sp electrons, their spin polarization, and the
                      position of the unoccupied Mn 3d states with respect to the
                      Fermi level. Various magnetic phases are obtained depending
                      on the combination of these characteristics. The magnetic
                      phase diagram is determined at zero temperature. The results
                      of the calculations are in good agreement with available
                      experimental data. Anderson's s-d model is used to perform a
                      qualitative analysis of the obtained results. The conditions
                      leading to a diverse magnetic behavior are identified. If
                      the spin polarization of the conduction electrons at the
                      Fermi energy is large and the unoccupied Mn 3d states lie
                      well above the Fermi level, a
                      Ruderman-Kittel-Kasuya-Yoshida-type ferromagnetic
                      interaction is dominating. On the other hand, the
                      contribution of the antiferromagnetic superexchange becomes
                      important if unoccupied Mn 3d states lie close to the Fermi
                      energy. The resulting magnetic behavior depends on the
                      competition of these two exchange mechanisms. The
                      calculation results are in good correlation with the
                      conclusions made on the basis of the Anderson s-d model
                      which provides useful framework for the analysis of the
                      results of first-principles calculations and helps to
                      formulate the conditions for high Curie temperature.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000253764100054},
      doi          = {10.1103/PhysRevB.77.064417},
      url          = {https://juser.fz-juelich.de/record/754},
}