Electronic structure of the anti-structure pair in 3C-SiC

We have studied the anti-structure pair (adjacent carbon C-Si and silicon S i-C antisites) in 3C-SiC using the plane-wave pseudopotential method. We re port results for the formation energies, the ionization levels and the geom etry of the relaxed structures of the defect in all its possible charge sta tes. The calculated properties are compared with the pseudopotential result s for the isolated antisites C-Si and Si-C. It is found that the defect com plex is bound but exhibits otherwise similar behavior as isolated antisites . The electronic structure of the anti-structure pair is discussed in view of experimental data. (C) 1999 Elsevier Science S.A. All rights reserved.