Physics – Condensed Matter – Materials Science
Scientific paper
1996-04-26
Physics
Condensed Matter
Materials Science
9 figures (not included; send requests to kaxiras@cmtek.harvard.edu)
Scientific paper
10.1080/01418619608240729
The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF energy surfaces of silicon within the framework of density functional theory. We have calculated the GSF energy surfaces for the shuffle and glide set of the (111) plane, and that of the (100) plane of silicon, paying particular attention to the effects of the relaxation of atomic coordinates. Based on the calculated GSF energy surfaces and the Peierls-Nabarro model, we obtain estimates for the dislocation profiles, core energies, Peierls energies, and the corresponding stresses for various planar dislocations of silicon.
Juan Yu-min
Kaxiras Efthimios
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