The [00▪1](¯1¯2▪0) Σ = 7 symmetrical tilt boundary was investigated by using a combination of static-lattice and first-principles molecular orbital calculations. Four types of stable boundary geometry, with energies of about 1.5J/m2, were deduced from the static-lattice calculations. The electronic structures of the derived geometries were compared with those of the bulk and of the (10▪0) surface. In the case of the configuration having the lowest energy, there were small open channels at the boundary core but all of the ions had preserved a 4-fold coordination. The electronic structure resembled that of the bulk, regardless of the presence of the small open channels, and no particular interfacial electronic states were observed. The configurations having a higher energy had relatively large open channels, and some of the ions adjacent to the channels were reduced to 3-fold coordination. The local electronic states at the ions were similar to the surface states in the valence and conduction bands. However, no deep interfacial states were found either.

Geometry and Electronic Structure of [0001]/(¯1¯230) Σ = 7 Symmetric Tilt Boundary in ZnO. F.Oba, I.Tanaka, S.R.Nishitani, H.Adachi, B.Slater, D.H.Gay: Philosophical Magazine Letters, 2000, 80[7], 1567-81