Ab initio investigation of the dislocation structure and activation energy for dislocation motion in silicon carbide

The structures of straight 90° glide partial dislocations in SiC are calculated using an ab initio local density functional cluster method. Si partials containing core Si atoms are found to be strongly reconstructed with a Si-Si bond of comparable length to that in bulk silicon. The C partial posses...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1995-08, Vol.52 (7), p.4951-4955
Main Authors: Sitch, PK, Jones, R, Öberg, S, Heggie, MI
Format: Article
Language:English
Subjects:
Scientific Computing
Teknisk-vetenskapliga beräkningar
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Summary:The structures of straight 90° glide partial dislocations in SiC are calculated using an ab initio local density functional cluster method. Si partials containing core Si atoms are found to be strongly reconstructed with a Si-Si bond of comparable length to that in bulk silicon. The C partial possessing core C atoms is more weakly reconstructed with a bond length 16% longer than that in bulk diamond. The formation and migration energies of kinks on the partials are calculated and indicate that the C partial is the more mobile. The calculations also predict that n-type doping leads to an increase in the mobility of C partials whereas p-type doping increases the mobility of Si partials.
ISSN:0163-1829
1095-3795
1095-3795
DOI:10.1103/PhysRevB.52.4951