Effective charges of the valence shells on atoms of A15 chemical compounds

X-ray diffraction data are used to calculate the charges of the valence shells of Si and V in V 3Si. The subsequent integration of the deformation density (ϱ def ( ¬ → ) = ϱ exp( ¬ → ) − ϱ at( ¬ → ) indicates that the charges on Si atoms decrease and on V atoms increase in comparison with the charge...

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Veröffentlicht in:	Solid state communications 1983-01, Vol.47 (7), p.545-547
Hauptverfasser:	Kodess, B.N., Massalimov, I.A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloys Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Electron states Exact sciences and technology Materials science Metals, semimetals and alloys Physics Specific materials Structure of solids and liquids crystallography Structure of specific crystalline solids
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Zusammenfassung:	X-ray diffraction data are used to calculate the charges of the valence shells of Si and V in V 3Si. The subsequent integration of the deformation density (ϱ def ( ¬ → ) = ϱ exp( ¬ → ) − ϱ 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 V 3Si.
ISSN:	0038-1098 1879-2766
DOI:	10.1016/0038-1098(83)90496-9