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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2010.9.20-24




Phonons in Nanowires: A Molecular Dynamics Approach

F. Zörgiebel, J. Kunstmann, D. Nozaki, G. Cuniberti

Approximate Quantum-Methods: Advances, Challenges and Perspectives

2010.9.20-24; Bremen Center for Computational Materials Science

We developed a method to filter phonons from molecular dynamics (MD) simulations. We are able to extract phonon frequencies, polarizations and q-vectors. This method has been applied to bulk silicon and to silicon nanowires. Our results compare well to experimental data and exceed the accuracy of the Hesse matrix approach for bulk silicon. With our method we are aiming to predict and analyze Raman and Infrared spectra.



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