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Cluster approximation for covalent and ionic-covalent crystals

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Abstract

Suggested earlier technique of taking into account the boundary conditions for crystal structures with a significant constituent of a chemical bond has been realized basing on the method of high order finite differences. The consideration is carried out on the example of impurity substitution centers in GaAs (Si) and Si (P, S) crystals. Rather good agreement with the experimental results and the crystal approach has been achieved.

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Authors and Affiliations

  1. All-Russian Scientific Center “Vavilov State Optical Institute,”, St. Petersburg

    D. E. Onopko

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  1. D. E. Onopko
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__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 1, pp. 7–14, January–February, 2006.

Original Russian Text Copyright © 2006 by D. E. Onopko

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Onopko, D.E. Cluster approximation for covalent and ionic-covalent crystals. J Struct Chem 47, 1–7 (2006). https://doi.org/10.1007/s10947-006-0258-z

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  • DOI: https://doi.org/10.1007/s10947-006-0258-z

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