Bonding of thin Pd films on(100)SrTiO3substrates:Ab initiodensity functional theory investigations

The electronic structure of the PdSrTiO{sub 3} interface, which serves as a model system for more complex metal/ceramic interfaces, is studied in terms of local site- and momentum-projected densities of states. Band structures were calculated using density functional theory in the local density approximation. By comparing the local densities of unoccupied states to experimentally determined electron energy-loss near-edge structures, a TiO{sub 2} termination of the SrTiO{sub 3} substrate in contact to the Pd is verified. Furthermore, the local bonding characteristics across the PdSrTiO{sub 3} interface are analyzed by local densities of occupied states overlapping in energy, i.e., by covalent bonding interactions. It is found that the bonding between the Pd and the substrate are dominated by {sigma}-type bonds across the interface.