Eur. Phys. J. B 28, 407-414 (2002)
https://doi.org/10.1140/epjb/e2002-00244-4

Oxygen K-edge in vanadium oxides: simulations and experiments

¹ Institut für Festkörper Physik, Technische Universität Wien, Wiedner Hauptstrasse 8-10 1040 Wien, Austria
² Department of Inorganic Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany

Corresponding author: ^a cecile.hebert@tuwein.ac.at

Received: 17 December 2001
Revised: 19 June 2002
Published online: 13 August 2002

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.