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@ARTICLE{DaSilva:46392,
      author       = {Da Silva, J. L. F. and Schroeder, K. and Blügel, S.},
      title        = {{F}irst-principles investigation of the role of registry
                      relaxations on stepped {C}u(100) surfaces},
      journal      = {Physical review / B},
      volume       = {72},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-46392},
      pages        = {033405},
      year         = {2005},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The multilayer relaxations of the (311), (511), (711), and
                      (911) Cu surfaces are investigated using the all-electron
                      full-potential linearized augmented plane-wave (FLAPW)
                      method. We found relaxation sequences like -+-(...),
                      --+-(...), ---+-(...), and ----+-(...) for (311), (511),
                      (711), and (911), respectively, where the - and + signs
                      indicate contraction and expansion, respectively, of the
                      interlayer spacing. Furthermore, we found that the
                      first-neighbor distances between the Cu atoms in the step
                      edges do not depend on the surface termination, i.e.,
                      d(SC-CC) is the same for all studied surfaces. Our FLAPW
                      relaxation sequences are in full agreement with quantitative
                      low-energy electron diffraction (LEED) results, as well as
                      with the multilayer relaxation-coordination trend proposed
                      recently. However, large discrepancies are found for the
                      magnitude of the interlayer relaxations, particularly for
                      those involving atoms at the step edges. From our
                      calculations, we suggest that these discrepancies are due to
                      the fact that the atomic displacements parallel to the
                      surface were not take into account in the quantitative
                      analysis of the LEED intensities, which we found to play an
                      important role for a quantitative description of the stepped
                      Cu (2n-1, 11) surfaces.},
      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:000230890200041},
      doi          = {10.1103/PhysRevB.72.033405},
      url          = {https://juser.fz-juelich.de/record/46392},
}