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Crystalline Structure Around the Single Vacancy in Silicon: Formation Volume and Stress Effects

Published online by Cambridge University Press:  10 February 2011

A. Antonelli ,
Efthimios Kaxiras  and
D. J. Chadi
A. Antonelli
Affiliation:
Instituto de Ffsica Gleb Wataghin, Universidade Estadual de Campinas, Unicamp, 13083-970 Campinas, São Paulo, Brazil
Efthimios Kaxiras
Affiliation:
Department of Physics and Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138
D. J. Chadi
Affiliation:
NEC Research Institute, 4 Independence Way, Princeton, New Jersey 08540-6634
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Abstract

The crystalline structure surrounding a single neutral vacancy in silicon is investigated through extensive first-principles total-energy calculations. The results indicate the existence of two distinct distortions of the lattice around the vacancy with essentially the same formation energies at zero pressure, but, however, with different formation volumes. The effect of hydrostatic and biaxial stresses on the relative concentration of each distortion is discussed, suggesting experimental ways to investigate the crystalline structure around the single vacancy and its role as a mediator of atomic diffusion in silicon.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 377
Copyright
Copyright © Materials Research Society 1998

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References

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