The rotation-relaxation model with large layer-rotation angles of about 30° is well accepted for the (110) cleavage surfaces of ordinary III-V compounds. We examine this model for the group-III nitrides BN, AlN, GaN, and InN with larger covalency and polarity of the bonds. Well converged ab initio calculations using a plane-wave pseudopotential method suggest a tendency for a bond-contraction relaxation where the buckling and the zigzag character of the III-N chains parallel to $\left[11¯0\right]$ are reduced. The resulting geometries, energetics, and electronic structures are analyzed in terms of bond strength and bond ionicity.

• Received 12 February 1998

DOI:https://doi.org/10.1103/PhysRevB.58.R1722