X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations (Articolo in rivista)

Type
Label
  • X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Fronzoni, G; Francesco, R; Stener, M; Causa, M (2006)
    X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Fronzoni, G; Francesco, R; Stener, M; Causa, M (literal)
Pagina inizio
  • 9899 (literal)
Pagina fine
  • 9907 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 110 (literal)
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; Univ Trieste, Consorzio Interuniv Nazl Sci & Tecnol Mat, INSTM, I-34127 Trieste, Italy; INFM Democritos Natl Simulat Ctr, Trieste, Italy; Univ Piemonte Orientale, Dipartimento Sci Ambiente Vita, I-15100 Alessandria, Italy (literal)
Titolo
  • X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations (literal)
Abstract
  • The potentiality of the time dependent density functional theory (TDDFT) for the description of core excitation spectra (XAS) in transition metal oxides is analyzed, considering the rutile form of TiO2 as a test case. Cluster models are adopted to mimic the bulk, embedded within an array of point charges to simulate the Madelung potential. All of the edges, titanium and oxygen K and titanium L edges, are considered, and the TDDFT results are compared with the experimental data in order to assess the performance of the theoretical approach in dealing with this complex class of compounds. Satisfactory results have been obtained for the Ti and O K edges, while in the case of the Ti L edge some discrepancies with the experiment are still present. The configuration mixing explicitly included in the TDDFT model strongly influences the distribution of the 2p metal oscillator strength. The origin of the spectral features is investigated with the help of the partial density of the virtual states (PDOS) calculated for each core hole considered, which can be qualitatively compared with the theoretical spectra calculated in the Kohn-Sham one-electron approach. (literal)
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