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. / Singapore-MIT Alliance (SMA)
| Identifer | oai:union.ndltd.org:MIT/oai:dspace.mit.edu:1721.1/3796 |
| Date | 01 1900 |
| Creators | Lee, Young-Su, Nardelli, Marco Buongiorno, Marzari, Nicola |
| Source Sets | M.I.T. Theses and Dissertation |
| Language | en_US |
| Detected Language | English |
| Type | Article |
| Format | 298782 bytes, application/pdf |
| Relation | Advanced Materials for Micro- and Nano-Systems (AMMNS); |
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