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New Tight-Binding Method for Simulation of Defect Configurations, Creation and Diffusion Mechanisms in Solids: Application to Silicon

Published online by Cambridge University Press:  10 February 2011

Zokirkhon M. Khakimov
Zokirkhon M. Khakimov*
Affiliation:
Institute of Nuclear Physics of Uzbekistan Academy of Sciences, Ulughbek, 702132, Tashkent, Uzbekistan, [email protected]
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Abstract

This paper presents the self-consistent tight-binding method of new generation which, unlike other tight-binding methods, allows one to calculate structural energies of multiatomic systems (molecules, clusters, defects in solids) and their spectroscopic energies in the framework of the same computational scheme and with comparable accuracy. Reliability of the method is illustrated considering defect state problems in crystalline and amorphous silicon (electron-enhanced-atomic diffusion, metastable defect creation, defects with effective-negative correlation energies, etc.) and comparing obtained results with ab initio calculations and experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 369
Copyright
Copyright © Materials Research Society 1998

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References

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