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D.S. Su, C. Hébert, M. Willinger, R. Schlögl:
"Anisotropy and collection angle dependence of the oxygen K ELNES in V₂O₅: a band-structure calculation study";
Micron, 34 (2003), S. 227 - 233.

Anisotropy and collection angle dependence of the oxygen K ELNES in V2O5: a band-structure calculation study
Dedicated to Professor E. Zeitler on the occasion of his 75th birthday

D. S. Su [Corresponding Author Contact Information] , [E-mail The Corresponding Author] , a, C. Hébertb, M. Willingera, b and R. Schlögla

a Department of Inorganic Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, Berlin D-14195, Germany
b Institut für Festkörperphysik, Technische Unviersität Wien, Wiedner Hauptstrasse 8-10, Vienna A-1040, Austria

Available online 3 June 2003.


Abstract

We present a theoretical study of the anisotropy and collection angle dependence of the oxygen K ELNES in V2O5 . Ab initio band-structure calculations were performed with WIEN97, a program package based on the full potential linearised augmented plane waves (FP-LAPW) method. An analysis of the site and angular momentum projected DOS allowed the identification of differently coordinated oxygens and the separation of the oxygen K-edge into contributions from terminal (vanadyl) oxygens, bridging oxygens and chain oxygens. The major contribution to the anisotropy of the O K-edge ELNES could be assigned to transitions at the vanadyl oxygen. Theoretical calculations predict that the extent of changes in the ELNES would be large enough for detection in collection angle dependent O K-edge measurements. A variation in the fine structure of the O K-edge with decreasing collection angle was confirmed by experiments.

http://aleph.ub.tuwien.ac.at/F?base=tuw01&func=find-c&ccl_term=AC04405826

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