ATOMISTIC CALCULATIONS OF (110) SURFACE RELAXATION FOR PEROVSKITE TITANATES

E. Heifets, E. A. Kotomin () and G. Borstel
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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;
G. Borstel: Fachbereich Physik, Universität Osnabrück, D 49069 Osnabrück, Germany

Surface Review and Letters (SRL), 1999, vol. 06, issue 06, 1215-1219

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.

Date: 1999
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DOI: 10.1142/S0218625X99001360

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