Materials Science Forum, Vol.338-3, 949-952, 2000
Ab initio study of intrinsic point defects and dopant-defect complexes in SiC: Application to boron diffusion
We apply an ab initio method to study intrinsic interstitials, vacancy-antisite complexes, boron interstitials and boron-vacancy complexes in SiC. The electronic and atomic structure as well as the energetics of the defects is calculated. The stability of substitutional boron and aspects of the migration of impurities are discussed.