Ab initio transport properties of nanostructures from maximally localized Wannier functions (Articolo in rivista)

Type
Label
  • Ab initio transport properties of nanostructures from maximally localized Wannier functions (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.69.035108 (literal)
Alternative label
  • Arrigo Calzolari; Nicola Marzari; Ivo Souza; Marco Buongiorno Nardelli (2004)
    Ab initio transport properties of nanostructures from maximally localized Wannier functions
    in Physical review. B, Condensed matter and materials physics; American Physical Society (APS), College Pk (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Arrigo Calzolari; Nicola Marzari; Ivo Souza; Marco Buongiorno Nardelli (literal)
Pagina inizio
  • 035108 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://prb.aps.org/abstract/PRB/v69/i3/e035108 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 69 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 3 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • INFM-S3-National Research Center on nanoStructures and Biosystems at Surfaces, and Dipartimento di Fisica Universita` di Modena e Reggio Emilia, I-41100 Modena, Italy Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, USA Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA and CCS-CSM, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA (literal)
Titolo
  • Ab initio transport properties of nanostructures from maximally localized Wannier functions (literal)
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 postprocessing 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. (literal)
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