Reply to Comment on 'Taming multiple valency with density functionals: A case study of defective ceria' (Articolo in rivista)

Type
Label
  • Reply to Comment on 'Taming multiple valency with density functionals: A case study of defective ceria' (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.72.237102 (literal)
Alternative label
  • Fabris, S; de Gironcoli, S; Baroni, S; Vicario, G; Balducci, G (2005)
    Reply to Comment on 'Taming multiple valency with density functionals: A case study of defective ceria'
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Fabris, S; de Gironcoli, S; Baroni, S; Vicario, G; Balducci, G (literal)
Pagina inizio
  • 237102 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 72 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • SISSA and CNR-INFM DEMOCRITOS National Simulation Center, Via Beirut 2-4, I-34014 Trieste, Italyi Chemistry Department and Center of Excellence for Nanostructured Materials, Università di Trieste, Via Giorgieri 1, 34127 Trieste, Italy (literal)
Titolo
  • Reply to Comment on 'Taming multiple valency with density functionals: A case study of defective ceria' (literal)
Abstract
  • We address the issues raised in the preceding Comment by discussing the effects of an explicit account of the nonlinear core correction (NLCC) into the Ce pseudopotential employed in our previous calculations of reduced ceria [Phys. Rev. B 71, 041102 R (2005)]. At the plain density-functional-theory (DFT) level, such an account brings our pseudopotential results in good agreement with all-electron ones, which do not predict the insulating character of reduced ceria. At the DFT+U level, the inclusion of the NLCC has no effect on the previously reported electronic structure and equilibrium geometries. The dependency of the DFT+U energy on the choice of the projector functions defining the Hubbard-U functional is discussed in further detail. (literal)
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