The atomic structure and electronic effects of the [11•0]/(11•2) twin boundary were studied using a combination of high-resolution Z-contrast imaging, first-principles density-functional total-energy calculations and image simulations. The twin boundary was found to have the head-to-tail polarity configuration, which avoided dangling bonds, leading to a low twin-boundary energy of 40mJ/m2.

[1100]/(1102) Twin Boundaries in Wurtzite ZnO and Group-III-Nitrides. Y.Yan, M.M.Al-Jassim, M.F.Chisholm, L.A.Boatner, S.J.Pennycook, M.Oxley: Physical Review B, 2005, 71[4], 041309