Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations
Name
AMMNS023.pdf
Size
291.78 KB
Format
Adobe PDF
Checksum (MD5)
88e5f3db1d415593d86ce5d69efa7925
Author(s)
Lee, Young-Su
Nardelli, Marco Buongiorno
Marzari, Nicola
Date Issued
January 2004
Series/Report no.
Advanced Materials for Micro- and Nano-Systems (AMMNS);
Abstract
We determined the Landauer ballistic conductance of pristine nanotubes at finite temperature via a novel scheme that combines ab-initio molecular dynamics, maximally-localized Wannier functions, and a tight-binding formulation of electronic transport in nanostructures. Large-scale ab-initio molecular dynamics simulations are used to obtain efficiently accurate trajectories in phase space. The extended Bloch orbitals for states along these trajectories are converted into maximally-localized orbitals, providing an exact mapping of the ground-state electronic structure onto a short-ranged Hamiltonian. Green's functions, self-energies, and ballistic conductance can then be obtained for any given configuration, and averaged over the appropriate statistical ensemble.
Subjects
carbon nanotubes and nanostructures
Landauer conductance
first-principles
Wannier functions
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