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Dresden 2003 – scientific programme

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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.

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