Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Elastic properties and electronic structure of vanadium silicides - a density functional investigation

Thieme, M. B.; Gemming, S.

Vanadium and silicon form several binary compounds; the most well characterized structures have the compositions V:Si= 3:1, 5:3, 6:5, 1:2. Spin-polarized density functional band-structure calculations with the PAW-method have been carried out for the stable binary compounds in the system Si-V. As many rare earth and early transition metals belong to the class of refractory materials, the study focuses on the ground state structures and their stabilities determining the elastic properties. The magnetic properties were investigated, as well, because structurally related Si-Mn compounds exhibit magnetism. As result, all investigated silicides are refractory, hard, metallic materials and no magnetism can be found in the ground state

Publ.-Id: 10517