Details

Autor(en) / Beteiligte

• Oetzel, Björn
• Preuss, Martin
• Ortmann, Frank
• Hannewald, Karsten
• Bechstedt, Friedhelm

Titel

Quantum transport through nanowires: Ab initio studies using plane waves and supercells

Ist Teil von

• Physica Status Solidi (b), 2008-05, Vol.245 (5), p.854-858

Ort / Verlag

Berlin: WILEY-VCH Verlag

Erscheinungsjahr

2008

Quelle

Access via Wiley Online Library

Beschreibungen/Notizen

• 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. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)