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DF: Dielektrische Festkörper
DF 5: Dielektrische und ferroelektrische dünne Schichten und Nanostrukturen I
DF 5.6: Talk
Monday, March 7, 2005, 12:00–12:20, TU TC6
Structure of Plain and Stepped BaTiO3 Surfaces — •Walter Alsheimer, Sibylle Gemming und Gotthard Seifert — Institut für Elektrochemie und Physikalische Chemie, 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 of 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.