Since, in the wurtzite structure of AlN and InN, the second-nearest neighbor distance was very close to the stable so-called metallic Al-Al and In-In distances respectively, a III-species environment approach based upon a Tersoff empirical bond order interatomic potential was developed in which the cut-off distance for Al-Al and In-In interactions was tuned. In particular, attention was focused on 2 issues: the development of an approach for the calculation of defected structures in III-nitrides and the application of this method on a series of planar defects in wurtzite structures. Various structural and energy-related conclusions were drawn that were attributed to the complexity of the III-III metal type and N-N interactions in connection with the difference of the lattice parameters and the elastic constants. Molecular dynamic simulations were led to the conclusion that structural transformations may also occur. The Austerman-Gehman and Holt models for the inversion domain boundary on the (10•0) plane were higher in energy than the inversion domain boundary* model of Northrup, Neugebauer, and Romano. The model of Blank et al. for the translation domain boundary on the {12¯•0} plane was unstable with respect to Drum's model. The Austerman model for the inversion domain boundary on the {12¯•0} plane was unstable with respect to the inversion domain boundary* model appropriate for this plane. The Austerman {10•0} inversion domain boundary model was recognized as a strong candidate, among the inversion domain boundary atomic configurations. Moreover, models for inversion domain boundaries on {10•0} planes in which the boundary plane intersects two bonds (type-2 models) were less stable than models in which the boundary plane intersects one bond (type-1 models), in all cases considered. It was confirmed that the III-species environment approach describes the so-called wrongly-bonded defect local configuration structures more realistically with respect to the standard approach.

Interatomic Potential Calculations of III(Al,In)-N Planar Defects with a III-Species Environment Approach. J.Kioseoglou, P.Komninou, T.Karakostas: Physica Status Solidi B, 2008, 245[6], 1118-24