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X‐Ray Determination of Bond Charges in Silicon
Author(s) -
Pietsch U.
Publication year - 1980
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221020109
Subject(s) - silicon , atomic orbital , valence bond theory , valence (chemistry) , charge density , charge (physics) , atomic physics , bond length , materials science , electron , x ray , molecular physics , chemistry , physics , crystallography , optics , quantum mechanics , optoelectronics , organic chemistry , crystal structure
A bond charge model is introduced for the reevaluation of X‐ray data for silicon with respect to the electron density. Spherical silicon atoms and bond charges are adjusted separatly. In contrast to the model of deformable valence orbitals the size and shape of the bond charge can be investigated directly. The results are compared with calculations from empirical pseudopotentials and from the Dawson model of deformable orbitals.