Interfaces between metals based on AlO x represent the most popular basis for Josephson junctions or, more recently, also for junctions exhibiting substantial tunneling magneto-resistance. We have performed a computational study of possible local geometric structures of such interfaces at the ab-initio DFT/GGA level of approximation to complement recent experimental data on ultra-thin AlO x -based interfaces. We present two competing structures that we characterize with their electronic properties: fragmentation and interface energies.

We study from first principles the transport properties of Al/AlO x /Al tunnel junctions. On this basis, we analyze the reliability of two analytical models for the conductance, namely the trapezoid potential barrier model and a tight-binding model. Our findings show that (i) the interface width used in the models is determined by the electronic density profile, and it is shorter than the width one expects from the atomic arrangements; (ii) the effective mass, found to be about on third of the free electron mass, can be determined from the oxide bandstructure calculations, and (iii) the barrier height is given by one fourth of the bandgap in the oxide, which explains the apparently small values found for these junctions experimentally.

Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density functional theory we focus on conductance of the nano-device in the two (meta)stable cis and trans junction conformations. We find the conductance of both conformations to be broadly similar. In qualitative agreement with related experiments, we find that the same nano-device with one/two methylene linker group(s) inserted on one/both ends of the azobenzene molecule is driven into tunneling regime and reduces the conductances by up to two orders of magnitude, again almost uniformly for both conformations. These results clarify the huge differences in switching ratios found previously and indicate that this nano-device is not particularly suited for use as a molecular switch based on conductance change.