The structures and the formation energy of inversion domain boundaries were investigated using the Tersoff empirical potential. Four kinds of inversion domain boundaries (A and B types for IDB* and Holt) were considered. The inversion domain boundaries with A type were energetically favourable when compared to B type with structural instability. The IDB* was also more stable than the Holt type in spite of four-fold and eight-fold rings of bonds. Calculations were made of the atomic configurations of the Holt inversion domain boundaries induced by the interactions of the IDB* with the stacking faults I1 and I2. The stacking fault I2 interacted with I1 on the inversion domain boundaries and induced the structural transformation from IDB* to Holt type. In growth simulations of GaN on GaN surface with the IDB* type, the IDB* was shown in spite of its structural distortion.

Molecular-Dynamics Study of Inversion Domain Boundary in w-GaN. W.H.Moon, C.H.Choi: Physics Letters A, 2006, 352[6], 538-42