Ab initio transport properties of nanostructures from maximally localized Wannier functions

@inproceedings{Calzolari2004AbIT,
  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},
  year={2004}
}
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 the presence of defects. An 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… CONTINUE READING

Figures from this paper.

Citations

Publications citing this paper.
SHOWING 1-10 OF 45 CITATIONS

Electromechanical properties of one dimensinal carbon chains

VIEW 10 EXCERPTS
CITES METHODS
HIGHLY INFLUENCED

Electronic structure and transport in molecular and nanoscale electronics

VIEW 4 EXCERPTS
CITES METHODS & BACKGROUND
HIGHLY INFLUENCED