Comparative studies on total energetics of nonequivalent hexagonal polytypes for group IV semiconductors and group III nitrides

We report the results of the systematic investigation into correlations between energetics and hexagonal stacking configurations for carbon, silicon, SiC, BN, AlN, GaN, and InN polytypes withsp3-bonded networks. The atomistic geometry, energetics, and electronic structure for these compounds with up to the periodic stacking length ofL= 8 have been carefully calculated based on the density functional theory within the generalized gradient approximation (GGA). Using the Axial Next-Nearest-Neighbor Ising model extracted from the GGA calculations, we have also studied the energetics for more than 6 million kinds of nonequivalent stacking polytypes with up toL= 30, whose configurations have been deduced by the efficient polytype generation algorithm [E. Estevez-Rams and J. Martinez-Mojicar,Acta Crystallogr., Sect. A: Found. Crystallogr.64, 529 (2008)], and illustrated some trends of structural and energetic properties for these compounds.