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

Vanadium and silicon form several binary compounds; the most well characterized structures have the compositions V:Si = 3:13 5:3 6:5, 1:2. Spin-polarized density functional band-structure calculations using the projector augmented wave method have been carried out for the stable binary compounds in the Si-V system. As many rare earth and early transition metals are refractory materials, the study focuses on the ground state structures and their stabilities by determining their elastic properties. The magnetic properties are also investigated because structurally related Si-Mn compounds exhibit magnetism. All the silicides investigated were found to be refractory, hard, metallic materials and no magnetism was found in the ground state structures. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.