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), results in excellent agreement with experiment have been obtained for the geometric and electronic structure. The calculations predict a strong covalent character at the surface of the material that may indicate the mechanism behind the stability of the polar (0001) and (000 (1) over bar) surfaces of zincite. (C) 2000 Elsevier Science B.V. All rights reserved.