Regensburg 2004 – wissenschaftliches Programm

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DF: Dielektrische Festkörper

DF 5: Poster

DF 5.15: Poster

Mittwoch, 10. März 2004, 14:30–18:00, Poster C

The structure of plain and stepped BaTiO3 surfaces — •Walter Alsheimer, Sibylle Gemming, and Gotthard Seifert — Institut für Physikalische Chemie und Elektrochemie, TU Dresden, D-01062 Dresden

In the framework of miniaturization of semiconductor devices ferroelectric compounds in the perovskite structure attract much interest. For example one of our aims is to deliver a density-functional based understanding of an organic field effect transistor on a ferroelectric template like BaTiO3.

Because of the low computational costs the density-functional based tight binding (DFTB) method allows one to study complex and large structures. Therefore in a first step we choosed this technique to perform calculations on the relaxation of plain and stepped surfaces with a slab model geometry. Trends for the interplanar spacings and the local coordination at the step edge are discussed for vicinal (10n) surfaces.