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Theoretical Investigation of Twist Boundaries in Germanium

Published online by Cambridge University Press:  26 February 2011

M. C. Payne ,
P. D. Bristowe  and
J. D. Joannopoulos
M. C. Payne
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139, USA
P. D. Bristowe
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139, USA
J. D. Joannopoulos
Affiliation:
Massachusetts Institute of Technology, Cambridge, MA 02139, USA
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Abstract

Results of the first completely ab-initio investigation of the microscopic structure of a grain boundary in a semiconductor are presented. Using the molecular dynamics simulated annealing method for performing total energy calculations within the LDA and pseudopotential approximations, the σ=5(001) twist boundary in germanium is studied. A low energy structure is identified which exhibits a rigid body translation and a small contraction at the boundary.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 77: Symposium D – Interfaces, Superlattices, and Thin Films , 1986 , 205
Copyright
Copyright © Materials Research Society 1987

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References

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