[001] Surface Structure inSrTiO3— Atomistic Study

Eugene Heifets, Simon Dorfman, David Fuks, Eugene Kotomin and Alex Gordon
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Eugene Heifets: Institute of Chemical Physics, University of Latvia, Rainis Blvd. 19, Riga, LV-1586, Latvia
Simon Dorfman: Institute of Chemical Physics, University of Latvia, Rainis Blvd. 19, Riga, LV-1586, Latvia;
David Fuks: Institute of Chemical Physics, University of Latvia, Rainis Blvd. 19, Riga, LV-1586, Latvia;
Eugene Kotomin: Institute of Chemical Physics, University of Latvia, Rainis Blvd. 19, Riga, LV-1586, Latvia;
Alex Gordon: Institute of Chemical Physics, University of Latvia, Rainis Blvd. 19, Riga, LV-1586, Latvia;

Surface Review and Letters (SRL), 1998, vol. 05, issue 01, 341-345

Abstract: Thin superconducting films attract great attention as a promising material for plenty of applications. The surface determines most of the physical properties of these films. We studied the polarization effect for the [001] surface of perovskiteABO3superconducting crystals on the example ofSrTiO3. Optimization of the ion positions in several surface layers is provided. These ions are placed in the external field of the rest crystal. The interaction between ions is described by means of the shell model technique. We show thatTi+4,Sr2+andO-2ions displace differently from their crystalline sites, which leads to the creation of a dipole moment in the near-surface region.

Date: 1998
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DOI: 10.1142/S0218625X98000633

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