A study was made of the feasibility of applying an empirical potential to dislocation formation and its contribution to structural stability in GaNxAs1−x. The feasibility was exemplified by calculations of the dislocation core energy and core radius for various dislocation core structures in wurtzite-structured GaN. Theoretical analyses were made of the structural stability of GaNxAs1−x containing dislocations whose core structure was described by 5- and 7-coordinated channels (5/7 core) over the entire concentration range. The GaNxAs1−x changed its structure from zincblende to wurtzite at a phase-transition concentration of xc = 0.3, with dislocations, and xc = 0.4 without dislocations. This was because the 5/7 core favored wurtzite-structured GaNxAs1−x - with a lower core energy – over that of zincblende-structured GaNxAs1−x.

An Empirical Potential Approach to Dislocation Formation and Structural Stability in GaNxAs1−x. K.Kawamoto, T.Suda, T.Akiyama, K.Nakamura, T.Ito: Applied Surface Science, 2005, 244[1-4], 182-5