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Static and Dynamical Valence Charge and Bond Charge Properties of Zincblende Structure Compounds
Author(s) -
Pietsch U.
Publication year - 1985
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.2221280209
Subject(s) - charge density , valence (chemistry) , chemistry , ionic bonding , ionic potential , partial charge , charge (physics) , effective nuclear charge , formal charge , elementary charge , atomic orbital , electronic structure , molecular physics , condensed matter physics , atomic physics , computational chemistry , molecule , electron , ion , physics , quantum mechanics , organic chemistry
By means of a simple quantummechanical model of the linear superposition of “two‐electron‐molecules” both, the valence charge density and the bond charge density of zinc blende structure compounds are constructed. This scheme makes use of the results calculated for elemental semiconductors. Further it is extended by the self‐consistent determination of the effective charge and by an approximation describing the dehybridization of valence orbitals for increasing ionicity. The estimated valence charge densities are in rather good agreement with those published till now from band structure calculations. The model permits us to explain some known empirical properties concerning the ionicity dependence of the bond charge amount, the effective charge, the value 2 e /ε 0 defined by the dielectric theory, and the charge dependence of ionic radii. Due to the variation in both, the next neighbour distance and the co‐ordination angles the bond charge amount has to vary for a disturbed lattice. The bond charge transfer constants are calculated for thermal displacement and for hydrostatic pressure.