Atomistic simulation and density functional analysis of Ni(111)-ZrO₂(100)(Cubic) and NiO(111)-Ni(111)-ZrO₂(100)(Cubic) interfaces

The atomic arrangement and electronic structure in the vicinity of Ni(111)-ZrO₂(100)(Cubic) and NiO(111)-NiO(111)-Ni(111)-ZrO₂(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. "Depth Profiling" is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.