First-principles calculations were used to investigate the formation energies of vacancies (VN, VB) and antisites (BN, NB) in the cubic phase. It was found that VN and VB were the most stable defects under p-type and n-type conditions, respectively. They also exhibited intrinsic donor (VN) and acceptor (VB) characteristics; which made them good candidates for compensation. The equilibrium geometries involved large outward breathing relaxations for both vacancies and BN; with a slight Jahn-Teller distortion from Td symmetry. In the case of NB in neutral and negative charge states, an off-center distortion was found which led to a negative-U behavior.

Atomic Geometry and Energetics of Vacancies and Antisites in Cubic Boron Nitride W.Orellana, H.Chacham: Applied Physics Letters, 1999, 74[20], 2984-6