ELECTRONIC AND STRUCTURAL-PROPERTIES OF DEFECTS IN C-BN

Using a molecular cluster with 71 atoms, we studied the electronic and structural properties of nitrogen vacancy, boron antisite, and oxygen in cubic boron nitride through an ab initio Hartree-Fock calculation. Mie found that all defects introduce a deep state above the middle-en ergy gap. These defects present a C-3 upsilon local symmetry. In the c ase of nitrogen vacancy, the possibility of the F-center formation is discussed. All the calculations were performed using the program code GAMESS. (C) 1997 John Wiley & Sons, Inc.