Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

We have studied the ZrO2(111)/Ni(111) interface using the ultrasoft pseudop otential formalism within density functional theory. We find that ZrO2(111) adheres relatively strongly at the monolayer level but thicker ceramic fil ms interact weakly with the Ni-substrate. We argue that the cohesion change s character from dominantly image charge interactions for thick ceramic fil ms to more covalent for monolayer ZrO2(111) films. We provide an analysis o f energetic, structural and electronic aspects of the ZrO2/Ni interface as a function of the thickness of the oxide layer. We also address the role of the exchange-correlation density functional parameterization for modeling the oxide and metal/oxide interface and discuss the sensitivity of the supe rcell approximation for metal/oxide interface properties. (C) 2001 American Institute of Physics.