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Atomistic Calculations Of (110) Surface Relaxation For Perovskite Titanates

Author

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  • E. HEIFETS

    (Materials and Processes Simulation Center, Beckman Institute, Caltech, Pasadena, CA 91125, USA)

  • E. A. KOTOMIN

    (Fachbereich Physik, Universität Osnabrück, D 49069 Osnabrück, Germany;
    Institute of Solid State Physics, University of Latvia, Kengaraga Str. 8, Riga LV-1063, Latvia)

  • G. BORSTEL

    (Fachbereich Physik, Universität Osnabrück, D 49069 Osnabrück, Germany)

Abstract

Using a shell model, for the first time the (110) surface relaxations are calculated forSrTiO3andBaTiO3perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.

Suggested Citation

  • E. Heifets & E. A. Kotomin & G. Borstel, 1999. "Atomistic Calculations Of (110) Surface Relaxation For Perovskite Titanates," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 6(06), pages 1215-1219.
  • Handle: RePEc:wsi:srlxxx:v:06:y:1999:i:06:n:s0218625x99001360
    DOI: 10.1142/S0218625X99001360
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