Electronic structure of vanadium silicides

Abstract

The first electronic-band calculation for V${\mathrm{Si}}_2$, the phase produced by the interface reaction between silicon and vanadium, has been performed using a linear combination of atomic orbitals approach in the extended Hückel approximation. The $A$ 15 compound, ${\mathrm{V}}_3$Si, also has been investigated. The chemical bond in both compounds is found to be determined mainly by the $p-d$ (Si-V) interaction. The $d-d$ (V-V) interaction is also important in determining the physical properties of the compound. These interactions increase in strength with the metal concentration. The small charge transfer found in these compounds indicates a metallic bond picture. These results are used to interpret spectroscopic measurements of ultraviolet and synchrotron-radiation photoemission.