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MM: Fachverband Metall- und Materialphysik

MM 23: Poster session

MM 23.15: Poster

Dienstag, 26. Februar 2008, 14:45–18:00, Poster B

New DFT-Investigations of Vanadium Silicides — Mike Thieme and •Sibylle Gemming — Forschungszentrum Dresden-Rossendorf, POB 51 01 19, 01314 Dresden, Germany

Vanadium and silicon form several binary compounds; the most well characterized structures have the compositions V:Si= 3:1, 6:5, 5:3, 1:2. Density-functional band-structure calculations with a plane-wave basis for the valence electrons and norm-conserving pseudopotentials for the core-valence interaction have been carried out to investigate the structural properties and the phase stability for the experimentally known binary crystals. As the early transition metal silicides belong to the class of refractory materials, also the elastic properties were determined. It is furthermore shown that the electronic properties of the compounds depend on the composition.