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Keywords:

  • 60°;
  • basal dislocation;
  • dissociation;
  • atomistic calculation;
  • SCC-DFTB;
  • GaN

Abstract

We have carried out atomistic calculations, using a self-consistent tight-binding method based on density functional theory, to determine formation energies of different core configurations of the perfect 60° and 90°, 30° Shockley partial dislocations in wurtzite GaN. Our analysis of different combinations of core configurations concluded that a 60° dislocation with a Ga polarity dissociates into a 90° partial dislocation with a single period and a 30° partial dislocation with a double period structure. Otherwise, a N polarity 60° dislocation dissociates into a 90° partial dislocation with a double period and a 30° partial dislocation with a single period structure (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)