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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.104: Poster

Thursday, March 27, 2003, 15:30–18:00, P1

Transferable shell model for lattice vibrations of the polymorphs of TiO₂ — •Peter Schilbe — FU-Berlin, FB-Physik, Arnimallee 14, 14195 Berlin

The lattice vibrations of common polymorphs of TiO₂ are described within a transferable shell model. The shell model is constructed from a few fundamental properties of the stable polymorph of TiO₂, rutile. It is shown that the resulting model gives a good description of the lattice structure of different polymorphs of TiO₂. In addition, the model results in correct structural and vibrational properties for anatase and allows the estimation of the elastic moduli of anatase and the elastic and vibrational properties of brookite.