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First-Principles Study of π-Bonded (100) Planar Defects in Diamond

Published online by Cambridge University Press:  10 February 2011

Peter Zapol
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60559
Larry A. Curtiss
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60559
Dieter M. Gruen
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60559
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Abstract

A periodic density functional study of the high-energy π-bonded (100) stacking fault in diamond that can serve as a prototype of a twist grain boundary has been carried out. Information on formation energies, geometries and the electronic structure has been obtained. A single point electronic structure calculation of a ∑5 twist grain boundary based on the geometry taken from a molecular dynamics simulation has also been performed.

Type
Research Article
Copyright
Copyright © Materials Research Society 1999

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References

1. Zuiker, C., Krauss, A. R., Gruen, D. M., Pan, X., Li, J. C, Csencsits, R., Erdemir, A., Bindal, C., and Fenske, G., Thin Solid Films, 270, p. 154 (1995).CrossRefGoogle Scholar
2. Keblinski, P., Wolf, D., Phillpot, S. R., and Gleiter, H., J. Mater.Res. 13, p. 2077 (1998).CrossRefGoogle Scholar
3. Qin, L.C., Zhou, D., Krauss, A. R. and Gruen, D. M.. Nanostructured Materials, 10, p. 649 (1998).CrossRefGoogle Scholar
4. Dovesi, R., Saunders, V.R., Roetti, C., Causa, M., Harrison, N.M., Orlando, R., Apra, E., CRYSTAL95 User's Manual, University of Torino, Torino, 1996.Google Scholar
5. Becke, A. D., Phys. Rev. A 38, p. 3098 (1988).CrossRefGoogle Scholar
6. Perdew, J.P. and Wang, Y., Phys. Rev. B 33, 8800, 1986; J.P. Perdew and Y. Wang, Phys. Rev. B 40, 3399, (1989); J.P. Perdew and Y. Wang, Phys. Rev. B 45, p. 13244, (1989).CrossRefGoogle Scholar
7. Cleri, F., Keblinski, P., Colombo, L., Wolf, D. and Phillpot, S. R., submitted to Phys. Rev. Let.Google Scholar
8. Cleri, F., private communication.Google Scholar

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