Macro- and Microsimulations for a Sublimation Growth of SiC Single Crystals

Figure 2

Optimized geometry of the C-face of the (000-1) SiC surface as initial starting point for QM/MD simulations. Blue spheres correspond to silicon atoms, purple spheres correspond to carbon atoms, and white spheres correspond to hydrogen atoms terminating the slab model in bulk direction. The model is the unit cell used in periodic boundary calculations with infinite surface extension.