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• W2092062464 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 modification 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." @default.
• W2092062464 created "2016-06-24" @default.
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• W2092062464 date "2006-01-01" @default.
• W2092062464 modified "2023-10-18" @default.
• W2092062464 title "Time dependent density functional investigation of the near-edge absorption spectra of V2O5" @default.
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• W2092062464 doi "https://doi.org/10.1039/b607705f" @default.
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