An empirical total-energy tight-binding model was developed for this nitride, and was used for molecular-dynamics simulations of bulk material as well as of several native point defects. The Ga-N and N-N interactions were treated by using the standard 2-center approximation, whereas the Ga-Ga interactions included 3-body effects that made the interactions sensitive to the local environment of the Ga atoms; thus making the model more transferable than a strictly 2-center model.

Simulations of GaN using an environment-dependent empirical tight-binding model D.E.Boucher, G.G.DeLeo, W.B.Fowler: Physical Review B, 1999, 59[15], 10064-70