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Effective charges of the valence shells on atoms of A15 chemical compounds
Authors:B.N. Kodess  I.A. Massalimov
Affiliation:Institute of Nuclear Physics, Moscow State University, 117234, Moscow, USSR
Abstract:X-ray diffraction data are used to calculate the charges of the valence shells of Si and V in V3Si. The subsequent integration of the deformation density (?def (¬) = ?exp(¬) ? ?at(¬) indicates that the charges on Si atoms decrease and on V atoms increase in comparison with the charges on free atoms. The magnitude of charge transfer are compared to the results of self-consistent band structure calculation. The observed increase of charge for atom V may be associated with the compression of the 3d-shells of V in V3Si.
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