Scientific article
English

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

Published inSolid state communications, vol. 29, no. 3, p. 185-190
Publication date1979
Abstract

Cluster calculations of the electronic structure and charge distribution in V3Si have been perfomed using two different molecular orbital methods: a semiempirical LCAO and the MS Xa 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 Xa 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.

Citation (ISO format)
ANISIMOV, Vladimir I. et al. Electronic structure, charge distribution and x-ray emission spectra of V3Si. In: Solid state communications, 1979, vol. 29, n° 3, p. 185–190. doi: 10.1016/0038-1098(79)91035-4
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Journal ISSN0038-1098
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