Time dependent density functional investigation of the near-edge absorption spectra of V2O5 (Articolo in rivista)

Type
Label
  • Time dependent density functional investigation of the near-edge absorption spectra of V2O5 (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • De Francesco, R; Stener, M; Causa, M; Toffoli, D; Fronzoni, G (2006)
    Time dependent density functional investigation of the near-edge absorption spectra of V2O5
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • De Francesco, R; Stener, M; Causa, M; Toffoli, D; Fronzoni, G (literal)
Pagina inizio
  • 4300 (literal)
Pagina fine
  • 4310 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 8 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy; Unita Trieste, INSTM, Consorzio Interuniv Nazl Sci & Tecnol Mat, Trieste, Italy; Democritos Natl Simulat Ctr, INFM, Trieste, Italy; Univ Piemonte Orientale, Dipartimento Sci Ambiente & Vita, I-15100 Alessandria, Italy (literal)
Titolo
  • Time dependent density functional investigation of the near-edge absorption spectra of V2O5 (literal)
Abstract
  • We have performed Time Dependent Density Functional Theory (TDDFT) calculations employing a cluster model of the core excitation spectra of vanadium pentoxide, V2O5. The excitation energies and dipole transition moments are determined for all the core edges, vanadium and oxygen K- and vanadium L-edges, treating them at the same level of accuracy. The agreement between the TDDFT theoretical spectra and the experimental data is rather good, particularly at the V and O K-edges. A quantitative reproduction of the fine pre-edge structures appears more difficult for the V L-edge. The comparison between the TDDFT results and the results obtained at the simpler one electron Kohn-Sham (KS) level indicates that the V and O K edges can be correctly described within a single particle approximation (KS), while the strong modi. cation of the V L-edge structures from the KS to the TDDFT description emphasizes the importance of configuration mixing to treat the metal 2p excitations. The origin of the calculated pre-edge features is analyzed in detail with the help of the atom-projected density-of-states of the unoccupied levels. This analysis emphasizes the V 3d dominant character of the final states in the conduction band, probed by the V L-absorption. The strong octahedral distortion of the V2O5 structure allows the mixing of the 3d state with the V 4p components, which are mapped by the oscillator strength in the V K- edge spectrum. The high intensity of the O 1s transitions reflects the presence of a significant O 2p component in the conduction band. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Prodotto
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Insieme di parole chiave di
data.CNR.it