Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations
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 molecula...
| Main Authors: | , , |
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| Format: | Article |
| Language: | en_US |
| Published: |
2003
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| Online Access: | http://hdl.handle.net/1721.1/3796 |
| _version_ | 1811075420559245312 |
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| author | Lee, Young-Su Nardelli, Marco Buongiorno Marzari, Nicola |
| author_facet | Lee, Young-Su Nardelli, Marco Buongiorno Marzari, Nicola |
| author_sort | Lee, Young-Su |
| collection | MIT |
| 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. |
| first_indexed | 2024-09-23T10:05:36Z |
| format | Article |
| id | mit-1721.1/3796 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:05:36Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | mit-1721.1/37962019-04-10T12:16:19Z Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations Lee, Young-Su Nardelli, Marco Buongiorno Marzari, Nicola carbon nanotubes and nanostructures Landauer conductance first-principles Wannier functions 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) 2003-12-08T16:32:25Z 2003-12-08T16:32:25Z 2004-01 Article http://hdl.handle.net/1721.1/3796 en_US Advanced Materials for Micro- and Nano-Systems (AMMNS); 298782 bytes application/pdf application/pdf |
| spellingShingle | carbon nanotubes and nanostructures Landauer conductance first-principles Wannier functions Lee, Young-Su Nardelli, Marco Buongiorno Marzari, Nicola Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| title | Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| title_full | Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| title_fullStr | Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| title_full_unstemmed | Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| title_short | Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations |
| title_sort | ballistic transport in carbon nanotubes from first principles molecular dynamics simulations |
| topic | carbon nanotubes and nanostructures Landauer conductance first-principles Wannier functions |
| url | http://hdl.handle.net/1721.1/3796 |
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