Inversion domain boundaries in wurtzite GaN

We present two models for the atomic structure of inversion domain boundaries in wurzite GaN, that have not been discussed in existing literature. Using density functional theory, we find that one of these models has a lower formation energy than a previously proposed model known as Holt-IDB. Although this newly proposed model has a formation energy higher than the accepted lower-energy structure, known as IDB∗, we argue that it can be formed under typical growth conditions. We present evidence that it may have been already observed in experiments, albeit misidentified as Holt-IDB. Our analysis was facilitated by a convenient notation, which we introduced, to characterize these models; it is based on the mismatch in crystal stacking sequence across the {101¯0} plane. Additionally, we introduce an improved method to calculate energies of certain domain walls that challenge the periodic boundary conditions needed for plane-wave density functional theory methods. This new method provides improved estimations of domain wall energies.