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 existing literature. Using density functional theory, we find one these has a lower formation energy than previously proposed model known as Holt-IDB. Although this newly higher accepted lower-energy structure, IDB*, argue it can be formed under typical growth conditions. evidence may already observed experiments, albeit misidentified Our analysis was facilitated by convenient notation, which introduced, to characterize models; is based on mismatch crystal stacking sequence across ${10\overline{1}0}$ plane. Additionally, introduce an improved method calculate energies certain walls challenge periodic boundary conditions needed plane-wave theory methods. This new provides estimations wall energies.