Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
Abstract
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally-localized Wannier functions, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic-structure calculation, and allows to directly link the electronic transport properties of a device to the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.
Keywords
Cite
@article{arxiv.cond-mat/0311018,
title = {Ab-initio transport properties of nanostructures from maximally-localized Wannier functions},
author = {Arrigo Calzolari and Nicola Marzari and Ivo Souza and Marco Buongiorno Nardelli},
journal= {arXiv preprint arXiv:cond-mat/0311018},
year = {2009}
}
Comments
to be published in Phys. Rev. B (2003)