Abinitiostudy of AlN and α-SiC (112¯0) surface relaxation

This is the authors' abstract. We don't add key points for this paper.

The surface relaxation process of the nonpolar (112{}0) surfaces of AlN and {α}-SiC has been studied by means of periodic Hartree-Fock total-energy calculations on two-dimensional slabs. A relaxation pattern analogous to those found experimentally for other wurtzite-structure semiconductors is predicted for both AlN and {α}-SiC. Our calculations indicate that ionicity is an important factor determining the extent of relaxation: the more covalent the solid is, the larger are the effects of relaxation on its surface structure. {} 1996 The American Physical Society.