Dresden 2009 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 35: Postersession Transport: Nanoelectronics, Quantum Coherence and Quantum Information, Fluctuations and Noise
TT 35.22: Poster
Wednesday, March 25, 2009, 14:00–18:00, P1A
Quantum Transport Through Gold Wires: Ab Initio Studies Using Plane Waves and Supercells — •Björn Oetzel1,2, Martin Preuss1,2, Frank Ortmann1,2, Karsten Hannewald1,2, and Friedhelm Bechstedt1,2 — 1Institut für Festkörperphysik und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — 2European Theoretical Spectroscopy Facility, 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. Here we apply this method to DFT calculations of transmission functions for quasi-1D Au nanowires of various lengths and widths. The results are discussed with respect to the possible replacement of semi-infinite electrodes by short Au nanowires in future calculations of metal-molecule-metal junctions.