Numéro
J. Phys. Colloques
Volume 40, Numéro C2, Mars 1979
International Conference on The Applications of The Mössbauer Effect
Page(s) C2-280 - C2-282
DOI https://doi.org/10.1051/jphyscol:1979299
International Conference on The Applications of The Mössbauer Effect

J. Phys. Colloques 40 (1979) C2-280-C2-282

DOI: 10.1051/jphyscol:1979299

ELECTRONIC STRUCTURE AND ELECTRIC FIELD GRADIENT TENSOR IN POTASSIUM FERRICYANIDE

R. Reschke1, A. Trautwein1, F.E. Harris2 and S.K. Date3

1  Angewandte Physik, Universität des Saarlandes, 6600 Saarbrücken, W-Germany
2  Department of Physics, University of Utah, Salt Lake City, Utah 84112, U.S.A.
3  Tata Institute of Fundamental Research, Bombay 400005, India


Résumé
Des techniques de calcul LCAO-MO et de tenseur d'intensité ont été utilisées pour étudier la structure électronique et le gradient de champ électrique dans le ferrocyanure de potassium. On trouve qu'il est nécessaire d'inclure les effets dus à l'existence de deux sites de fer non équivalents et des effets de polytypisme pour rendre compte des effets expérimentaux.


Abstract
LCAO-MO and intensity tensor techniques have been employed to study the electronic structure and electric field gradient tensor in potassium ferricyanide. It is found necessary to include the effects of non-equivalence of the two iron sites and polytypism for the agreement with the experimental results.


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