Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2003-11-02
Physical Review B 69, 035108 (2004)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
to be published in Phys. Rev. B (2003)
Scientific paper
10.1103/PhysRevB.69.035108
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.
Calzolari Arrigo
Marzari Nicola
Nardelli Marco Buongiorno
Souza Ivo
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