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@ARTICLE{Yu:49539,
      author       = {Yu, D. and Bonzel, D. I. and Scheffler, M.},
      title        = {{O}rientation-dependent surface and step energies of {P}b
                      from first principles},
      journal      = {Physical review / B},
      volume       = {74},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-49539},
      pages        = {115408},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The orientation-dependent surface energies of 35 low-index
                      and vicinal Pb surface orientations, located in the [001],
                      [(1) over bar 10], and [01 (1) over bar] zones, have been
                      calculated by density-functional theory within the
                      local-density approximation. The highest surface energy
                      anisotropies in these zones are at the (210), (110), and
                      (311) directions. Surface relaxation decreases the surface
                      energy anisotropy significantly. For misorientations smaller
                      than 12 degrees the (projected) surface energy in a given
                      zone increases linearly with step density, while curvature
                      is found at higher misorientations, indicative of repulsive
                      step-step interactions. These results are fully consistent
                      with the orientation-dependent surface energy predicted by
                      the statistical mechanics of the terrace-step-kink model of
                      vicinal surfaces. The step formation energies and surface
                      and step relaxation energies are derived and analyzed. There
                      is good agreement with available experimental data. The
                      calculated surface energies in eV/atom correlate linearly
                      with the number of broken surface bonds. Deviations from
                      perfect linearity are found to be essential for a proper
                      description of the equilibrium crystal shape of Pb.},
      keywords     = {J (WoSType)},
      cin          = {ISG-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB43},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000240872300106},
      doi          = {10.1103/PhysRevB.74.115408},
      url          = {https://juser.fz-juelich.de/record/49539},
}