Ab initio study of the electronic states of V3Si in momentum space.

Abstract

The electronic properties of V3Si are reported using the full-potential linearized augmented plane wave method. The electronic properties in the momentum space such as one and two dimensional electron momentum densities and the Fermi surface are presented. The momentum densities are compared with available experimental data. The one-dimensional electron momentum density i.e. the Compton profile is found to be in excellent agreement with the experiment. Anisotropy in the directional Compton profile corroborates the crystalline effects. The dimensions of the Fermi-surfaces are well captured by the 2D electron momentum density. The chemical bonding in this metallic compound is studied by means of the electron localization function and reciprocal form factor which suggest dominance of metallic bonding.