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http://dspace.mediu.edu.my:8181/xmlui/handle/1721.1/3796| Title: | Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| Keywords: | carbon nanotubes and nanostructures Landauer conductance first-principles Wannier functions |
| Issue Date: | 9-Oct-2013 |
| Description: | 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) |
| URI: | http://koha.mediu.edu.my:8181/xmlui/handle/1721 |
| Other Identifiers: | http://hdl.handle.net/1721.1/3796 |
| Appears in Collections: | MIT Items |
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