Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes (Articolo in rivista)

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Label
  • Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.85.235105 (literal)
Alternative label
  • Andrea Ferretti1, Giuseppe Mallia, Layla Martin-Samos, Giovanni Bussi, Alice Ruini, Barbara Montanari, and Nicholas M. Harrison (2012)
    Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
    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
  • Andrea Ferretti1, Giuseppe Mallia, Layla Martin-Samos, Giovanni Bussi, Alice Ruini, Barbara Montanari, and Nicholas M. Harrison (literal)
Pagina inizio
  • 235105-1 (literal)
Pagina fine
  • 235105-15 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 85 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 15 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Centro S3, CNR-Istituto Nanoscienze, I-41125 Modena, Italy Department of Chemistry, Imperial College London, London SW7 2AZ, UK CNR-IOM Democritos, I-34014 Trieste, Italy Scuola Internazionale Superiore di Studi Avanzati, SISSA via Bonomea 265, I-34136 Trieste, Italy Dipartimento di Fisica, Università di Modena e Reggio Emilia, I-41125 Modena, Italy Computational Science and Engineering Department, STFC Rutherford Appleton Laboratory, Oxfordshire OX11 0QX, UK Computational Science and Engineering Department, STFC Daresbury Laboratory, Cheshire WA4 4AD, UK (literal)
Titolo
  • Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes (literal)
Abstract
  • The nonresonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called ? parameter, governing the exponential decay of the current as the length of the junction increases. For periodic materials, this parameter can be theoretically evaluated by computing the complex band structure (CBS)--or evanescent states--of the material forming the tunneling junction. In this work we present the calculation of the CBS for organic polymers using a variety of computational schemes, including standard local, semilocal, and hybrid-exchange density functionals, and many-body perturbation theory within the GW approximation. We compare the description of localization and ? parameters among the adopted methods and with experimental data. We show that local and semilocal density functionals systematically underestimate the ? parameter, while hybrid-exchange schemes partially correct for this discrepancy, resulting in a much better agreement with GW calculations and experiments. Self-consistency effects and self-energy representation issues of the GW corrections are discussed together with the use of Wannier functions to interpolate the electronic band structure. (literal)
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