MIT Libraries homeMIT Libraries logoDSpace@MIT

MIT
View Item 
  • DSpace@MIT Home
  • Singapore-MIT Alliance (SMA)
  • Advanced Materials for Micro- and Nano-Systems (AMMNS)
  • View Item
  • DSpace@MIT Home
  • Singapore-MIT Alliance (SMA)
  • Advanced Materials for Micro- and Nano-Systems (AMMNS)
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations

Author(s)
Lee, Young-Su; Nardelli, Marco Buongiorno; Marzari, Nicola
Thumbnail
DownloadAMMNS023.pdf (291.7Kb)
Metadata
Show full item record
Abstract
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.
Date issued
2004-01
URI
http://hdl.handle.net/1721.1/3796
Series/Report no.
Advanced Materials for Micro- and Nano-Systems (AMMNS);
Keywords
carbon nanotubes and nanostructures, Landauer conductance, first-principles, Wannier functions

Collections
  • Advanced Materials for Micro- and Nano-Systems (AMMNS)

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Statistics

OA StatisticsStatistics by CountryStatistics by Department
MIT Libraries homeMIT Libraries logo

Find us on

Twitter Facebook Instagram YouTube RSS

MIT Libraries navigation

SearchHours & locationsBorrow & requestResearch supportAbout us
PrivacyPermissionsAccessibility
MIT
Massachusetts Institute of Technology
Content created by the MIT Libraries, CC BY-NC unless otherwise noted. Notify us about copyright concerns.