An ab initio study of ZnO(10(1)over-bar0)

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.