The structure of the ZnO(10 (1) over bar 0) surface has been determined by
using ab initio, all-electron total energy calculations. By employing local
basis sets based on Gaussians, and a hybrid density functional (B3LYP), re
sults in excellent agreement with experiment have been obtained for the geo
metric and electronic structure. The calculations predict a strong covalent
character at the surface of the material that may indicate the mechanism b
ehind the stability of the polar (0001) and (000 (1) over bar) surfaces of
zincite. (C) 2000 Elsevier Science B.V. All rights reserved.