Energies and Structures of (111) Coincidence Twist Boundaries in 3C‐SiC, Diamond, and Silicon

The energies and structures of (111) coincidence twist boundaries in covalent crystals, 3C‐SiC, diamond, and silicon are calculated for the first time using the tight‐binding type electronic theory (bond orbital model). The repulsive interactions between atoms at short distances are expressed by Born‐Mayer potentials. After lattice relaxation, the energies of the twist boundaries do not scale with the Σ‐values in each material.