A possible structure was presented for inversion domain boundaries in the {11▪0} planes of wurtzite-type materials. The formation energy of the defect was calculated by using the local density approximation, and first-principles pseudopotentials. The structure was generated by switching the chemical identities of Ga and N on one side of a (11▪0) plane, followed by a translation of ½[00▪1]. The resultant model contained no Ga-Ga or N-N bonds. Inversion domains which extended along the c-axis could be enclosed by a mixture of {10▪0} and {11▪0} boundaries; without the need for additional dislocations. The predicted formation energy of 0.029eV/Å2 for the {11▪0} boundary was greater, by 0.004eV/Å2, than that of the {10▪0} boundary. This higher energy was attributed to a greater density of 4-fold rings on the (11▪0) boundary.

Structure of the {1120} Inversion Domain Boundary in GaN. J.E.Northrup: Physica B, 1999, 273-274, 130-3