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@ARTICLE{daSilva:50723,
      author       = {da Silva, J. L. F. and Barreteau, C. and Schroeder, K. and
                      Blügel, S.},
      title        = {{A}ll-electron first-principles investigations of the
                      energetics of vicinal {C}u surfaces},
      journal      = {Physical review / B},
      volume       = {73},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-50723},
      pages        = {125402},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Using first-principles calculations we studied the
                      energetics (surface energy, step energy, stability with
                      respect to faceting) of the low- and high-Miller-index
                      (vicinal) Cu surfaces, namely, the (111), (100), (110),
                      (311), (331), (210), (211), (511), (221), (711), (320),
                      (553), (410), (911), and (332) surfaces. Our calculations
                      are based on density-functional theory employing the
                      all-electron full-potential linearized augmented plane-wave
                      (FLAPW) method. We found that the unrelaxed vicinal Cu
                      surfaces between (100) and (111) are unstable relative to
                      faceting at 0 K, while fully relaxed vicinal surfaces
                      between (100) and (111) are stable relative to faceting,
                      which is in agreement with the observed stability of vicinal
                      Cu surfaces at room temperature. Thus atomic relaxations
                      play an important role in the stability of the vicinal Cu
                      surfaces. Using the surface energies of Cu(111), Cu(100),
                      and Cu(110) and employing the effective pair-potential
                      model, which takes into account only the changes in the
                      coordination of the surface atoms, the surface energies of
                      the vicinal Cu surfaces can be calculated with errors
                      smaller than $1.0\%$ compared with the calculated FLAPW
                      surface energies. This result is due to the almost perfect
                      linear scaling of the surface energies of the Cu(hkl)
                      surfaces as a function of the total number of broken
                      nearest-neighbor bonds. Furthermore, we calculate step-step
                      interactions as a function of terrace widths and step
                      energies of isolated steps.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-III / IFF-TH-I / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB32 / I:(DE-Juel1)VDB30 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000236467400099},
      doi          = {10.1103/PhysRevB.73.125402},
      url          = {https://juser.fz-juelich.de/record/50723},
}