Regensburg 2004 – wissenschaftliches Programm

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O: Oberflächenphysik

O 6: Struktur und Dynamik reiner Oberflächen

O 6.2: Vortrag

Montag, 8. März 2004, 11:30–11:45, H45

Multilayer relaxations of the Cu(11{2n + 1}) surfaces calculated with the FLAPW method — •Juarez L. F. Da Silva, Kurt Schroeder, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

We report a systematic first-principles study of the multilayer relaxation of the stepped Cu(11{2n + 1}) surfaces, for 2n + 1 = 3, 5, 7, and 9. Our calculations are based on density-functional theory, employing the all-electron full-potential linearized augmented plane wave (FLAPW) method. We found that Cu(113), Cu(115), Cu(117), and Cu(119) have a multilayer relaxation sequence represented by, −+−⋯, –+−⋯, —+−⋯, and —−+−⋯, respectively, where − and + indicate an interlayer distance contraction and expansion, respectively. Thus, our FLAPW calculations confirm the trend obtained by low-energy electron diffraction (LEED) intensity analysis for Cu(113), Cu(115), and Cu(117), i.e., in a stepped metal surface with n + 1 atom rows in the terraces the first n interlayer spacings contract, the n + 1 interlayer spacing expands. However, for Cu(115), our result is in disagreement with those obtained by surface x-ray diffraction, which obtained −+–⋯. Furthermore, we found in general a good agreement with the magnitude of the interlayer relaxations and by LEED.