Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study (Articolo in rivista)

Type
Label
  • Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c2cp42127e (literal)
Alternative label
  • Di Sante, Domenico; Stroppa, Alessandro; Picozzi, Silvia (2012)
    Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Di Sante, Domenico; Stroppa, Alessandro; Picozzi, Silvia (literal)
Pagina inizio
  • 14673 (literal)
Pagina fine
  • 14681 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 14 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 9 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 42 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Consiglio Nazl Ric Superconducting & Innovat Devi; University of Aquila (literal)
Titolo
  • Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study (literal)
Abstract
  • The recent discovery of high polarization at room temperature in croconic acid crystals as large as 21 mu C cm(-2) [Horiuchi et al., Nature, 2010, 463, 789] has lead to renewed interest in organic ferroelectrics, a promising class of materials for future electronic devices. We present here an extended ab initio study of this molecular crystal, using different approximations for the exchange-correlation functionals, ranging from local and semi-local types to more sophisticated hybrid functionals and van der Waals corrected functionals. Furthermore, by using distortion mode analysis, we focus on the different contributions to the polarization and on their microscopic origins. (literal)
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