| 摘 要： | The structure of the ZnO(10 0)non-polar surface is studied using first-principles slab calculations based on density functional theory(DFT).We find that the uppermost zinc atoms have a significant relaxation towards the bulk 0.328 ?,and the Zn atoms in the second layer show a significant relaxation away from the bulk 0.237,allowing them to appear as surface atoms.For oxygen atoms a small relaxation 0.146 is found.Which leading to a rotation angle 9.2° of the Zn-O dimer on the surface.Results in excellent agreement with experiment have been obtained for the geometric and electric structures.
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