Oxygen K-edge in vanadium oxides: simulations and experiments |
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| Authors: | C. Hébert M. Willinger D.S. Su P. Pongratz P. Schattschneider R. Schlögl |
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| Affiliation: | Institut für Festk?rper Physik, Technische Universit?t Wien, Wiedner Hauptstrasse 8-10 1040 Wien, Austria, AT
Department of Inorganic Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany, DE
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| Abstract: | Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97 were performed on the four single-valence vanadium oxides VO, V2O3, VO2 and V2O5. The DOS are discussed with respect to the distortions of the VO6 octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model. Received 17 December 2001 / Received in final form 19 June 2002 Published online 13 August 2002 |
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| Keywords: | PACS. 79.20.Uv Electron energy loss spectroscopy – 71.20.-b Electron density of states and band structure of crystalline solids – 71.20.Be Transition metals and alloys – 71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods) |
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