The Stillinger–Weber empirical potential was modified and its parameters were determined to achieve a realistic description of the microscopic structure and the energetics of different planar defects and their interactions in wurtzite GaN. The formulation was based upon the adjustment of the parameters in order to represent the Ga–Ga, N–N and Ga–N bonds. The input data comprises of the different crystalline phases of Ga, N and GaN. A satisfactory agreement on the values of the energy versus atomic volume per atom was obtained compared to those derived by ab initio calculations and experimental data for all the cases studied. By employing the modified Stillinger–Weber potential the energy of translation domain boundaries, which were observed experimentally in GaN thin films, was calculated providing results comparable with ab initio calculations.

A Modified Empirical Potential for Energetic Calculations of Planar Defects in GaN. J.Kioseoglou, H.M.Polatoglou, L.Lymperakis, G.Nouet, P.Komninou: Computational Materials Science, 2003, 27[1-2], 43-9