THEORETICAL-STUDIES OF NATIVE DEFECTS IN CUBIC BORON-NITRIDE

We have studied the electronic and structural properties of native def ects in cubic boron nitride (nitrogen vacancy, boron antisite, and oxy gen substitutional) using all-electron first-principles total-energy c alculations. We find that all defects introduce a deep state above the middle-energy gap. These defects present a C-3 upsilon-local symmetry . In the case of nitrogen vacancy the possibility of the F-center form ation is discussed.