The NiO/Ag interface was modelled by using simulation techniques which had been modified so as to include image interactions between the oxide ions and the induced charge in the metal. The energies of point defects near to the interface were calculated, and it was found that the surface rumpling was such that defects with a negative net charge were favored. This was expected to result in a space charge layer with excess cation vacancies which would cancel out the interfacial potential. A low-energy interface was modelled in which the cation sub-lattice of the second oxide plane was saturated with vacancies and Ni3+ ions. Such a structure was suggested to be responsible for the observed excess of O near to the NiO/Ni interface, and also for the low wetting angles of metals on NiO as compared with MgO.

D.M.Duffy, J.H.Harding, A.M.Stoneham: Acta Metallurgica et Materialia, 1995, 43[4], 1559-68