A simulation of the NiO/Ag interface with point defects

The NiO/Ag interface has been modelled using established simulation techniques, which have been modified to include the image interactions between the oxide ions and the induced charge in the metal. The energies of point defects near the interface were calculated and it was found that the surface rumpling was such that defects with a negative net charge were favoured. This will result in a space charge layer with excess cation vacancies which will cancel 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 may be responsible for the observed excess of oxygen near the NiO/Ni interface, and also for the low wetting angles of metals on NiO, compared with MgO