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The dynamic ionic charge of zincblende type crystals
Author(s) -
Burstein E.,
Brodsky M. H.,
Lucovsky G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560010682
Subject(s) - ionic bonding , ionic potential , condensed matter physics , dipole , redistribution (election) , ab initio , chemistry , electric dipole moment , elementary charge , tensor (intrinsic definition) , charge (physics) , effective nuclear charge , raman spectroscopy , physics , ion , electron , optics , quantum mechanics , mathematics , organic chemistry , politics , political science , pure mathematics , law
Abstract The ionic charges of zincblende type crystals are discussed. Since the static ionic charges are, in general, quite small in these crystals, the magnitudes of the dynamic ionic charge, e * T , are attributed largely to the effects of charge redistribution. The fairly sizeable values of e * T in Se and Te trigonal crystals must, in fact, be attributed entirely to charge redistribution effects since their static ionic charges are identically zero. Efforts to account for the e * T values in ZnS type crystals using either the shell model or the deformation dipole model have not been too successful. It is urged that theorists turn their attention to ab initio energy‐band calculations of long wavelength dynamical properties of zincblende and diamond type crystals, namely: the first‐order electric moment (infrared) tensor, ∂ M/∂ u T ; the first‐order electric susceptibility (Raman) tensor, ∂χ 0 /∂u T ; and the change in the electric susceptibility with interatomic distance (piezo‐optic) tensor, ∂χ 0 /∂ ∂ .