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@ARTICLE{Mavropoulos:6326,
      author       = {Mavropoulos, Ph. and Lezaic, M. and Blügel, S.},
      title        = {{F}erromagnetism in nitrogen-doped {M}g{O}:
                      {D}ensity-functional calculations},
      journal      = {Physical review / B},
      volume       = {80},
      number       = {18},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-6326},
      pages        = {184403},
      year         = {2009},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The magnetic state of nitrogen-doped MgO, with N
                      substituting O at concentrations between $1\%$ and the
                      concentrated limit, is calculated with density-functional
                      methods. The N atoms are found to be spin polarized with a
                      moment of 1 mu(B) per nitrogen atom and to interact
                      ferromagnetically via the double-exchange mechanism in the
                      full concentration range. The long-range magnetic order is
                      established above a finite concentration of about $1.5\%$
                      when the percolation threshold is reached. The disorder is
                      described within the coherent-potential approximation, with
                      the exchange interactions harvested by the method of
                      infinitesimal rotations. The Curie temperature T-C,
                      calculated within the random-phase approximation, increases
                      linearly with the concentration, and is found to be about 30
                      K for $10\%$ concentration. Besides the substitution of
                      single nitrogen atoms, also interstitial nitrogen atoms,
                      dimers and trimers, and their structural relaxations are
                      discussed with respect to the magnetic state. Possible
                      scenarios of engineering a higher Curie temperature are
                      analyzed, with the conclusion that an increase in T-C is
                      difficult to achieve, requiring a particular attention to
                      the choice of chemistry.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000272310900061},
      doi          = {10.1103/PhysRevB.80.184403},
      url          = {https://juser.fz-juelich.de/record/6326},
}