Multigap absorption in CaCu3Ti4O12 and the prediction capability of ab initio methods (Articolo in rivista)

Type
Label
  • Multigap absorption in CaCu3Ti4O12 and the prediction capability of ab initio methods (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.90.045132 (literal)
Alternative label
  • Ricci, Francesco; Alippi, Paola; Filippetti, Alessio; Fiorentini, Vincenzo (2014)
    Multigap absorption in CaCu3Ti4O12 and the prediction capability of ab initio methods
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ricci, Francesco; Alippi, Paola; Filippetti, Alessio; Fiorentini, Vincenzo (literal)
Pagina inizio
  • 045132 (literal)
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  • 90 (literal)
Rivista
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  • 9 (literal)
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  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche (CNR-IOM) and Department of Physics, University of Cagliari; Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche (CNR-ISM); Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche (CNR-IOM) and Department of Physics, University of Cagliari; Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche (CNR-IOM) and Department of Physics, University of Cagliari; (literal)
Titolo
  • Multigap absorption in CaCu3Ti4O12 and the prediction capability of ab initio methods (literal)
Abstract
  • We report the electronic properties of the quadruple perovskite CaCu3Ti4O12 as obtained via several density-functional based methods and propose a new interpretation of optical experiments to the effect that four distinct transitions (centered around 0.7, 1.5, 2.5, and 3.5 eV) contribute to the spectrum. The comparison with experiment is satisfactory, especially after we account for the effects of spin disorder, which does not close the fundamental gap but suppresses the transition intensity. We find that some of the methods we employ tend to overestimate considerably the gaps for standard values of the respective adjustable parameters. (literal)
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