Abstract
The first electronic-band calculation for V, 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 15 compound, Si, also has been investigated. The chemical bond in both compounds is found to be determined mainly by the (Si-V) interaction. The (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.
- Received 10 December 1981
DOI:https://doi.org/10.1103/PhysRevB.25.4943
©1982 American Physical Society