[001] SURFACE-STRUCTURE IN SRTIO3 - ATOMISTIC STUDY

Thin superconducting films attract great attention as a promising mate rial for plenty of applications. The surface determines most of the ph ysical properties of these films. We studied the polarization effect f or the [001] surface of perovskite ABO(3) superconducting crystals on the example of SrTiO3. Optimization of the ion positions in several su rface layers is provided. These ions are placed in the external field of the rest crystal. The interaction between ions is described by mean s of the shell model technique. We show that Ti+4, Sr2+ and O-2 ions d isplace differently from their crystalline sites, which leads to the c reation of a dipole moment in the near-surface region.