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http://dspace.mediu.edu.my:8181/xmlui/handle/1721.1/3796Full metadata record
| DC Field | Value | Language |
|---|---|---|
| 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 | - |
| Appears in Collections: | MIT Items | |
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