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@ARTICLE{Kurz:35286,
      author       = {Kurz, Ph. and Förster, F. and Nordström, D. A. and
                      Bihlmayer, G. and Blügel, S.},
      title        = {{A}b initio treatment of noncollinear magnets with the
                      full-potential linearized augmented plane wave method},
      journal      = {Physical review / B},
      volume       = {69},
      number       = {2},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-35286},
      pages        = {024415},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The massively parallelized full-potential linearized
                      augmented plane-wave bulk and film program FLEUR for
                      first-principles calculations in the context of density
                      functional theory was adapted to allow calculations of
                      materials with complex magnetic structures-i.e., with
                      noncollinear spin arrangements and incommensurate spin
                      spirals. The method developed makes no shape approximation
                      to the charge density and works with the continuous vector
                      magnetization density in the interstitial and vacuum region
                      and a collinear magnetization density in the spheres. We
                      give an account of the implementation. Important technical
                      aspects, such as the formulation of a constrained local
                      moment method in a full-potential method that works with a
                      vector magnetization density to deal with specific
                      preselected nonstationary-state spin configurations, the
                      inclusion of the generalized gradient approximation in a
                      noncollinear framework, and the spin-relaxation method are
                      discussed. The significance and validity of different
                      approximations are investigated. We present examples to the
                      various strategies to explore the magnetic ground state,
                      metastable states, and magnetic phase diagrams by relaxation
                      of spin arrangements or by performing calculations for
                      constraint spin configurations to invest the functional
                      dependence of the total energy and magnetic moment with
                      respect to external parameters.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000188947300057},
      doi          = {10.1103/PhysRevB.69.024415},
      url          = {https://juser.fz-juelich.de/record/35286},
}