| dc.creator |
Lee, Young-Su |
|
| dc.creator |
Nardelli, Marco Buongiorno |
|
| dc.creator |
Marzari, Nicola |
|
| dc.date |
2003-12-08T16:32:25Z |
|
| dc.date |
2003-12-08T16:32:25Z |
|
| dc.date |
2004-01 |
|
| dc.date.accessioned |
2013-10-09T02:32:30Z |
|
| dc.date.available |
2013-10-09T02:32:30Z |
|
| dc.date.issued |
2013-10-09 |
|
| dc.identifier |
http://hdl.handle.net/1721.1/3796 |
|
| dc.identifier.uri |
http://koha.mediu.edu.my:8181/xmlui/handle/1721 |
|
| dc.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. |
|
| dc.description |
Singapore-MIT Alliance (SMA) |
|
| dc.format |
298782 bytes |
|
| dc.format |
application/pdf |
|
| dc.language |
en_US |
|
| dc.relation |
Advanced Materials for Micro- and Nano-Systems (AMMNS); |
|
| dc.subject |
carbon nanotubes and nanostructures |
|
| dc.subject |
Landauer conductance |
|
| dc.subject |
first-principles |
|
| dc.subject |
Wannier functions |
|
| dc.title |
Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
|
| dc.type |
Article |
|