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

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

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)854-858
Number of pages5
JournalPhysica Status Solidi (B) Basic Research
Volume245
Issue number5
DOIs
StatePublished - May 2008
Externally publishedYes

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