An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.
2 figures

Keywords

Materials Science, Strongly Correlated Electrons

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/102701

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0510211
 http://arxiv.org/abs/cond-mat/0510211

Collections

arXiv