Basal-plane stacking-fault energies were calculated by using density functional theory. A relationship which linked the stacking-fault energy to a parameter of the material was identified in order to explain the differing stacking-fault concentrations that were observed in each material. An investigation of fully-relaxed structures showed that the formation energy was lower in materials with higher c/a ratios. A Mulliken population analysis showed that, in the case of group-III nitrides, the stacking-fault energy increased monotonically with increasing Mulliken charge.

A First Principles Investigation of Stacking Fault Energies and Bonding in Wurtzite Materials. J.A.Chisholm, P.D.Bristowe: Journal of Physics - Condensed Matter, 1999, 11[26], 5057-63