Ab initio transport properties of nanostructures from maximally localized Wannier functions

Description:

Article on ab initio transport properties of nanostructures from maximally localized Wannier functions.

Creator(s):
Creation Date: January 22, 2004
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 64
Past 30 days: 5
Yesterday: 0
Creator (Author):
Calzolari, Arrigo

Università di Modena e Reggio Emilia

Creator (Author):
Marzari, Nicola

Massachusetts Institute of Technology

Creator (Author):
Souza, Ivo

Rutgers University

Creator (Author):
Buongiorno Nardelli, Marco

University of North Texas; North Carolina State University; Oak Ridge National Laboratory

Publisher Info:
Publisher Name: American Physical Society
Place of Publication: [College Park, Maryland]
Date(s):
  • Creation: January 22, 2004
Description:

Article on ab initio transport properties of nanostructures from maximally localized Wannier functions.

Degree:
Department: Physics
Note:

Copyright 2004 American Physical Society. The following article appeared in Physical Review B, 69:3, http://link.aps.org/doi/10.1103/PhysRevB.69.035108

Note:

Abstract: We present a comprehensive first-principles study of the ballistic transport properties of low-dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in the presence of defects. An approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally localized Wannier functions, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic-structure calculation, and allows us to directly link the electronic transport properties of a device to the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.

Physical Description:

10 p.

Language(s):
Subject(s):
Keyword(s): carbon nanotubes | quantum conductance | nanotechnology
Source: Physical Review B, 2004, College Park: American Physical Society
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1103/PhysRevB.69.035108 |
  • ARK: ark:/67531/metadc234911
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Physical Review B
Volume: 69
Issue: 3
Pages: 10
Peer Reviewed: Yes