Calculations of Point Defects in AlN and GaN; Lattice Relaxation Effects
I. Gorczyca
High Pressure Research Center PAN, SokoĊ‚owska 29, 01-142 Warsaw, Poland

N.E. Christensen and A. Svane
Institute of Physics and Astronomy, University of Aarhus, 8000 Aarhus C, Denmark
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Native defects (vacancies, antisites and interstitials) and substitutional impurities (Mg, Zn, and C) in cubic GaN and AlN are studied by means of ab initio theoretical calculations. We examine the energetic positions of the defect levels and lattice relaxations effects. Whereas small relaxations are found in the case of vacancies, the calculations predict that large atomic displacements are associated with antisites. We also discuss the metastable behavior of the nitrogen antisite.
DOI: 10.12693/APhysPolA.92.785
PACS numbers: 73.61.Ey, 71.55.Eq