Atomic structures and Energies of Planar defects in w-GaN

GaN 평면결함의 구조와 형성에너지에 관한 연구

We investigate the structures and the formation energy of inversion domain boundaries (IDBs) using the Tersoff empirical potential. Four kinds of IDBs ( A and B types for IDB* and Holt ) are considered. The IDBs with A type are energetically favorable compared to B type with the structural instability. The IDB* is also more stable than the Holt type in spite of fourfold and eightfold rings of bonds. We calculate the atomic configurations of the Holt IDBs induced by the interactions of the IDB* with the stacking faults $I_1$ and $I_2$. The stacking fault $I_2$ interacted with $I_1$ on the IDB induces the structural transformation from IDB* to Holt type.