Modeling and Numerical Simulation of Material Science
Volume 3, Issue 4 (October 2013)
ISSN Print: 2164-5345 ISSN Online: 2164-5353
Google-based Impact Factor: 0.7 Citations
Atomistic Simulation of Undissociated 60° ; Basal Dislocation in Wurtzite GaN. ()
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ABSTRACT
We have carried out computer atomistic simulations, based on an efficient density functional based tight binding method, to investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the undissociated dislocation, demonstrate that the glide configuration with N polarity is the most energetically favorable over both the glide and the shuffle sets.
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