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@ARTICLE{DaSilva:44062,
      author       = {Da Silva, J. L. F. and Schroeder, K. and Blügel, S.},
      title        = {{T}rend for the multilayer relaxation sequence of stepped
                      {C}u surfaces},
      journal      = {Physical review / B},
      volume       = {70},
      number       = {24},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-44062},
      pages        = {245432},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We investigate suggested multilayer relaxation trends for
                      the stepped metal surfaces by performing density-functional
                      theory calculations, within the generalized gradient
                      approximation and employing the all-electron full-potential
                      linearized augmented plane wave (FLAPW) method, for stepped
                      Cu surfaces. We found that the atom-rows trend, which
                      correlates the multilayer relaxation sequence of stepped
                      metal surfaces with the number of atom rows in the terrace,
                      is not as general as has been assumed. While it holds true
                      for closed stepped surfaces it does not apply for more open
                      surfaces such as for Cu(320) and Cu(410). For example, we
                      found relaxation sequences like ----+-. for both surfaces,
                      instead of the expected --+-. and ---+-., respectively. The
                      - and + signs indicate contraction and expansion,
                      respectively, of the interlayer spacing. Our results show
                      that the relaxation sequence of eleven stepped Cu surfaces,
                      namely, (110), (311), (331), (211), (511), (210), (221),
                      (711), (911), (410), and (320), follows the nearest-neighbor
                      coordination trend, which correlates the relaxation sequence
                      of the topmost interlayer spacings with the nearest-neighbor
                      coordination number of the topmost surface atomic layers.
                      Therefore, the reduction of the atomic coordination plays a
                      stronger role in the relaxation sequences of stepped metal
                      surfaces than the number of atoms exposed to the vacuum
                      region.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I / IFF-TH-III},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30 / I:(DE-Juel1)VDB32},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000226112300115},
      doi          = {10.1103/PhysRevB.70.245432},
      url          = {https://juser.fz-juelich.de/record/44062},
}