Electronic-charge displacement around a stacking boundary in SiC polytypes

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Abstract
We present self-consistent pseudopotential calculations of the charge-density redistribution around an effectively isolated stacking boundary (stacking fault) and a stacking boundary in 6H SiC. The major result is that the dipole setup is not centered on the central bond but nearly on the adjacent C atom, and the disturbance to the charge density ranges about 3.5 Å on either side. In light of these calculations, we interpret the magic-angle-spinning NMR data concerning the inequivalent Si and C sites, the spontaneous polarization, and the structural relaxation in SiC polytypes.