Electronic structure, charge distribution and X-ray emission spectra of V3Si

Cluster calculations of the electronic structure and charge distribution in V3Si have been performed using two different molecular orbital methods: a semiempirical LCAO and the MS Xα model. The results are compared with X-ray emission spectra and band structure calculations. An analysis of the calculated electronic distribution reveals a charge transfer from Si-atoms to V-atoms, the additional charge on a V-atom being 0.6e (LCAO) and 0.4e (MS Xα method). The results are in good agreement with experiment, which indicates that the cluster approach is adequate for the description of charge distributions and spectra characteristics of the A-15 compounds. (author)