Density Functional Theory - Investigations of Vanadium Silicides
Density Functional Theory - Investigations of Vanadium Silicides
Thieme, M.; Gemming, S.
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 strongly on the composition.
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Poster
DPG-Frühjahrstagung Regensburg, 27.03.2007, Regensburg, Deutschland
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Publ.-Id: 9635