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TT: Fachverband Tiefe Temperaturen

TT 22: Transport: Poster Session

TT 22.39: Poster

Mittwoch, 27. Februar 2008, 14:00–18:00, Poster B

Quantum Transport Through Nanowires:
Ab Initio Studies Using Plane Waves and Supercells — •Björn Oetzel, Martin Preuss, Frank Ortmann, Karsten Hannewald, and Friedhelm Bechstedt — European Theoretical Spectroscopy Facility and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

We present a numerical scheme for an ab initio implementation of the Landauer-Büttiker theory for quantum transport by means of supercells and plane-wave basis sets. The suggested method works entirely in k space which allows to circumvent the complicated projections onto tight-binding Hamiltonians necessary in the more common real-space approaches to quantum transport. As a first example for the usefulness of the method, we present DFT calculations of transmission functions for various one-dimensional Au nanowires. The results are discussed with respect to future extensions to metal-molecule-metal nanojunctions.