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Stacking-Fault Energies in Silicon, Diamond, and Silicon Carbide

Published online by Cambridge University Press:  28 February 2011

P. J. H. Denteneer
P. J. H. Denteneer*
Affiliation:
IBM Research Division, T. J. Watson Research Center, P.O. Box 218, Yorktown Heights, NY 10598, U.S.A
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Abstract

Stacking faults in a perfect crystal can be seen as limiting structures of certain series of polytypes of that crystal. A parametrization of the energy of polytypes in terms of interaction constants between layers therefore allows for the calculation of stacking-fault energies. The first-principles pseudopotential-density-functional method is used to calculate total energies of a few simple polytypes of silicon and carbon. The energies of intrinsic and extrinsic stacking faults (γISF and γESF , respectively) in silicon and diamond that follow from these calculations are in much better agreement with available experimental numbers than in previous theoretical approaches. I find: γISF = 47 mJm-2 and γESF = 36 mJm-2 for Si, γISF = 300 mJm-2 and γESF = 253 mJm-2 for diamond. From recently published similar calculations for polytypes of silicon carbide one obtains a negative energy for the extrinsic stacking fault, if zincblende silicon carbide is taken as the unfaulted structure, suggesting the observed occurrence in nature of polytypism in silicon carbide.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 343
Copyright
Copyright © Materials Research Society 1989

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References

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