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
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