Differences in the atomic environment of nonequivalent sites in SiC-polytype structures

Abstract

A general algorithm is proposed for calculating the Θ series of SiC polytypes. The obtained Θ series of the main SiC polytypes can be useful in calculating lattice sums, in particular when using the Mellin transform of the Θ series. By expanding the Θ series in the Jacobi parameter, one obtains sequences of coordination numbers for crystallographically nonequivalent atomic sites in the main SiC polytypes. A nontrivial interrelationship is demonstrated between these numerical sequences and the local symmetry of the nonequivalent sites.