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@ARTICLE{daSilva:38515,
      author       = {da Silva, J. L. and Schroeder, K. and Blügel, S.},
      title        = {{F}irst-principles investigation of the multilayer
                      relaxation of stepped {C}u surfaces},
      journal      = {Physical review / B},
      volume       = {69},
      number       = {24},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-38515},
      pages        = {245411},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We performed density-functional theory calculations,
                      employing the all-electron full-potential linearized
                      augmented plane-wave (FLAPW) method, for the multilayer
                      relaxations of the vicinal, high-Miller-index Cu(210),
                      Cu(211), and Cu(331) surfaces, as well as for the flat,
                      low-Miller-index Cu(100), Cu(110), and Cu(111) surfaces.
                      Generally, it is expected that the interlayer
                      relaxation-sequence at stepped metal surfaces with n surface
                      atom rows in the terraces exposed to the vacuum show n-1
                      contractions (indicated by -) followed by one expansion
                      (indicated by +). However, recent studies based on
                      low-energy electron diffraction (LEED) intensity analysis
                      and all-electron FLAPW calculations suggested that the
                      multilayer relaxation-sequence of the stepped Cu(331)
                      surface, for which n=3, behaves anomalously, i.e., -++.,
                      instead of the expected --+.. From the results presented in
                      this work, we did not find any indication of such anomalous
                      behavior for Cu(331) or for any of the investigated stepped
                      Cu surfaces. For the flat surfaces we obtained the expected
                      contraction of the topmost interlayer distance. In the
                      particular case of the Cu(110) surface, a pronounced
                      alternating oscillatory behavior extending over six
                      interlayer distances was found, i.e., -+-+-+. For all
                      studied Cu surfaces in the present work, we found a good
                      quantitative agreement between our interlayer relaxations
                      and those obtained by LEED intensity analysis.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-III / IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB32 / I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000222531800083},
      doi          = {10.1103/PhysRevB.69.245411},
      url          = {https://juser.fz-juelich.de/record/38515},
}