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@ARTICLE{Fukushima:172756,
      author       = {Fukushima, T. and Katayama-Yoshida, H. and Sato, K. and
                      Fujii, H. and Rabel, E. and Zeller, R. and Dederichs, P. H.
                      and Zhang, W. and Mazzarello, R.},
      title        = {{F}irst-principles study of magnetic interactions in $3d$
                      transition metal-doped phase-change materials},
      journal      = {Physical review / B},
      volume       = {90},
      number       = {14},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-06199},
      pages        = {144417},
      year         = {2014},
      abstract     = {Recently, magnetic phase-change materials have been
                      synthesized experimentally by doping with 3d transition
                      metal impurities. Here, we investigate the electronic
                      structure and the magnetic properties of the prototypical
                      phase-change material Ge2Sb2Te5 (GST) doped with V, Cr, Mn,
                      and Fe by density functional calculations. Both the
                      supercell method and the coherent potential approximation
                      (CPA) are employed to describe this complex substitutionally
                      disordered system. As regards the first approach, we
                      consider a large unit cell containing 1000 sites to model
                      the random distribution of the cations and of the impurities
                      in doped cubic GST. Such a large-scale electronic structure
                      calculation is performed using the program kkrnano, where
                      the full potential screened Korringa-Kohn-Rostoker Green's
                      function method is optimized by a massively parallel linear
                      scaling (order-N) all-electron algorithm. Overall, the
                      electronic structures and magnetic exchange coupling
                      constants calculated by kkrnano agree quite well with the
                      CPA results. We find that ferromagnetic states are favorable
                      in the cases of V and Cr doping, due to the double exchange
                      mechanism, whereas antiferromagnetic superexchange
                      interactions appear to be dominant for Fe- and Mn-doped GST.
                      The ferromagnetic interaction is particularly strong in the
                      case of Cr. As a result, high Curie temperatures close to
                      room temperatures are obtained for large Cr concentrations
                      of $15\%.$},
      cin          = {PGI-2 / IAS-3 / IAS-1 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-2-20110106 / I:(DE-Juel1)IAS-3-20090406 /
                      I:(DE-Juel1)IAS-1-20090406 / $I:(DE-82)080012_20140620$},
      pnm          = {422 - Spin-based and quantum information (POF2-422) /
                      Quantum description of nanoscale processes in materials
                      science $(jiff02_20120501)$},
      pid          = {G:(DE-HGF)POF2-422 / $G:(DE-Juel1)jiff02_20120501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000343304200001},
      doi          = {10.1103/PhysRevB.90.144417},
      url          = {https://juser.fz-juelich.de/record/172756},
}