The first electronic-band calculation for VSi2, 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, V3Si, 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.
Electronic structure of Vanadium Silicides / Bisi, Olmes; L. W., Chiao. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 25:(1982), pp. 4943-4948.
Electronic structure of Vanadium Silicides
BISI, Olmes;
1982
Abstract
The first electronic-band calculation for VSi2, 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, V3Si, 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.Pubblicazioni consigliate
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