An ab-initio study of ZnO(11(2)over-bar0)

The structure of the ZnO(11 (2) over bar0) surface has been determined usin g ab-initio all-electron total energy calculations, employing local basis s ets based on Gaussian functions, and a hybrid density functional treatment of the electron exchange and correlation (B3LYP). The surface undergoes a v ery small amount of relaxation, leaving the ions in basically bulk-terminat ed positions. The cleavage energy of the (11 (2) over bar0) surface is foun d to be higher than that of the (10 (1) over bar0) surface and very close t o that observed for the polar (0001)/(000 (1) over bar) surfaces. (C) 2000 Elsevier Science B.V. All rights reserved.