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@ARTICLE{Mokrousov:46232,
      author       = {Mokrousov, Y. and Bihlmayer, G. and Blügel, S.},
      title        = {{F}ull-potential linearized augmented plane-wave method for
                      one-dimensional systems: {G}old nanowire and iron monowires
                      in a gold tube},
      journal      = {Physical review / B},
      volume       = {72},
      number       = {4},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-46232},
      pages        = {045402},
      year         = {2005},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We present an implementation of the full-potential
                      linearized augmented plane-wave (FLAPW) method for carrying
                      out ab initio calculations of the ground state electronic
                      properties of (magnetic) metallic nanowires and nanotubes
                      based on the density-functional theory (DFT). The method is
                      truly one-dimensional, uses explicitly a wire geometry and
                      is realized as an extension of the FLEUR code. It includes a
                      wide variety of chiral symmetries known for tubular and
                      other one-dimensional systems. A comparative study shows
                      that in this geometry computations are considerably faster
                      than the widely used supercell approach. The method was
                      applied to some typical model structures explored in the
                      field of nanospintronics: the gold nanowire Au(6,0), the
                      free-standing Fe monowire, and the hybrid structure
                      Fe@Au(6,0). Their atomic structures are determined by total
                      energy minimization and force calculations. We calculated
                      the magnetic properties including the magnetocrystalline
                      anisotropy energies, the band structures, and densities of
                      states in these systems using the local density
                      approximation (LDA) and the generalized gradient
                      approximation (GGA) to the DFT. The results agree nicely
                      with the data available in the literature. We found that Fe
                      wires are ferromagnetic and are prone to a Peierls
                      dimerization. The Fe filled gold nanotube shows a large
                      negative spin polarization at the Fermi level, which makes
                      this structure a possible candidate for spin-dependent
                      transport applications in the field of spintronics. The Au
                      tube encasing the Fe wire changes the magnetization
                      direction of the Fe wire and increases the
                      magnetocrystalline anisotropy energy by an order of
                      magnitude.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I / CNI},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30 / I:(DE-Juel1)VDB381},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000230890300141},
      doi          = {10.1103/PhysRevB.72.045402},
      url          = {https://juser.fz-juelich.de/record/46232},
}