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Structure of Dislocation Cores in GaAs

Published online by Cambridge University Press:  15 February 2011

S. P. Beckman  and
D. C. Chrzan
S. P. Beckman
Affiliation:
Department of Materials Science and Engineering, University of California Berkeley, CA 94720-1760, U.S.A. Materials Sciences Division, Lawrence Berkeley National Laboratory Berkeley, CA 94720, U.S.A.
D. C. Chrzan
Affiliation:
Department of Materials Science and Engineering, University of California Berkeley, CA 94720-1760, U.S.A. Materials Sciences Division, Lawrence Berkeley National Laboratory Berkeley, CA 94720, U.S.A.
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Abstract

The atomic scale structures of the partial dislocation cores in GaAs are explored using ab initio electronic structure total energy techniques. The structure of the 30° partial dislocations are expected to be period doubled along the core. The structure of the 90° partial dislocations remains more uncertain, and here, an effort is made to predict which of two proposed reconstruction, double period or single period, is more stable. The relative energies of the two core structures are found to be equal, within the accuracy of the present calculations. It is suggested that at temperature, both core reconstructions will be present.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 779: Symposium W – Multiscale Phenomena in Materials - Experiments and Modeling Related to Mechanical Behavior , 2003 , W3.2
Copyright
Copyright © Materials Research Society 2003

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