Binding properties between ferroic oxides and metals

The structural parameters and the electronic structure of palladium films with different thickness on the piezo-electric ceramic PbMg{1/3}Nb{2/3}O3 (PMN) were studied. The calculations were performed using density functional theory in the local density approximation. Binding properties were examined via total energies differences and densities of states for the different metal/ceramic interfaces.
The Pd films are located on top of the O atoms of the NbO_2 terminated (100) PMN surface and have an fcc structure as the bulk Pd.
Local bonding at the interface can be characterized in terms of overlapping electron densities of the contributing atoms. Furthermore the rearrangement of the electron density at the interface is discussed.