Theoretical studies of native defects in cubic boron nitride

Abstract

We have studied the electronic and structural properties of native defects in cubic boron nitride (nitrogen vacancy, boron antisite, and oxygen substitutional) using all-electron first-principles total-energy calculations. We find that all defects introduce a deep state above the middle-energy gap. These defects present a ${C}_{3v}$-local symmetry. In the case of nitrogen vacancy the possibility of the $F$-center formation is discussed.