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The Entropy of Defects and Diffusion in Silicon

Published online by Cambridge University Press:  28 February 2011

Y. Bar-Yam  and
J. D. Joannopoulos
Y. Bar-Yam
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139
J. D. Joannopoulos
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139
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Abstract

Theoretical calculations of the finite temperature properties of defects, such as defect concentration and diffusion rate, require a knowledge of the entire 3N-dimensional defect total energy surface. We present a formalism for obtaining such defect energy surfaces from total energy calculations. Preliminary results of the application of this formalism to the silicon selfinterstitial are described. Implications for understanding the remarkable experimental high temperature diffusion entropies are discussed.

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