Calculations of Native Defects in Cubic AlN

I. Gorczyca, A. Svane and N.E. Christensen Institute of Physics and Astronomy, University of Aarhus, 8000 Aarhus C, Denmark

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We have studied the electronic structure of native defects in cubic AlN. N and Al vacancies, antisites and interstitials are investigated in different charge states. We have performed first-principles calculations based on density-functional theory, using two methods. The first one is the Green-function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation. Defects considered are all ideal substantial ones, i.e., no relaxation of the neighboring atoms is allowed for in this method. The results for aluminium vacancy and for nitrogen antisite are compared to the calculations using supercell approach and the full-potential linear muffin-tin orbital (the second method) with lattice relaxation included.

DOI: 10.12693/APhysPolA.90.793 PACS numbers: 73.61.Ey, 71.55.Eq