The structure and properties of the stepped surfaces of MgO and NiO

Abstract

The static lattice computer simulation method has been used to study the structure and properties of high index faces of MgO and NiO. The (10 n ) series of faces can be considered as stepped (001) surfaces and have been studied for both materials. In addition, the (403) and (302) faces which can be considered as stepped (101) surfaces have been studied for NiO. The calculated energies for steps on the (001) face are 3.72×10 −10 and 3.62×10 −10 J m −1 for MgO and NiO respectively. The NiO energy also requires correction for the crystal field splitting. The energy of steps on the (101) surface is at least an order of magnitude lower. The interaction between the steps is repulsive but of short range. The large variation of surface energy with angle indicates that torque terms cannot be neglected in the analysis of thermal grooving experiments. The step structure is modified by substantial ionic displacements leading to an obtuse step angle. The structure is qualitatively similar for both NiO and MgO. The large distortions are likely to modify the step properties from those deduced by consideration of only the ideal geometry.