Ab initio transport properties of nanostructures from maximally localized Wannier functions

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

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Calzolari, Arrigo; Marzari, Nicola; Souza, Ivo & Buongiorno Nardelli, Marco January 22, 2004.

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

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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

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.

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  • Physical Review B, 2004, College Park: American Physical Society

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  • Publication Title: Physical Review B
  • Volume: 69
  • Issue: 3
  • Pages: 10
  • Peer Reviewed: Yes

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  • January 22, 2004

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  • Nov. 22, 2013, 10:18 a.m.

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  • March 27, 2014, 3 p.m.

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Calzolari, Arrigo; Marzari, Nicola; Souza, Ivo & Buongiorno Nardelli, Marco. Ab initio transport properties of nanostructures from maximally localized Wannier functions, article, January 22, 2004; [College Park, Maryland]. (https://digital.library.unt.edu/ark:/67531/metadc234911/: accessed June 8, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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