Electronic phenomena at complex oxide interfaces: insights from first principles

Oxide interfaces have attracted considerable attention in recent years due to the emerging novel behavior which does not exist in the corresponding bulk parent compounds. This opens possibilities for future applications in oxide-based electronics and spintronics devices. Among the different materials combinations, heterostructures containing the two simple band insulators LaAlO3 and SrTiO3 have advanced to a model system exhibiting unanticipated properties ranging from conductivity, to magnetism, even to superconductivity. Electronic structure calculations have contributed significantly towards understanding these phenomena and we review here the progress achieved in the past few years, also showing some future directions and perspectives. A central issue in understanding the novel behavior in these oxide heterostructures is to discover the way (or ways) that these heterostructures deal with the polar discontinuity at the interface. Despite analogies to polar semiconductor interfaces, transition metal oxides offer much richer possibilities to compensate the valence mismatch, including, for example, an electronic reconstruction. Moreover, electronic correlations can lead to additional complex behavior like charge disproportionation and order, magnetism and orbital order. We discuss in some detail the role of finite size effects in ultrathin polar films on a nonpolar substrate leading to another intriguing feature-the thickness-dependent insulator-to-metal transition in thin LaAlO3 films on a SrTiO3(001) substrate, driven by the impending polar catastrophe. The strong and uniform lattice polarization that emerges as a response to the potential build-up enables the system to remain insulating up to a few layers. However, beyond a critical thickness there is a crossover from an ionic relaxation to an electronic reconstruction. At this point two bands of electron and hole character, separated both in real and in reciprocal space, have been shifted sufficiently by the internal field in LaAlO3 to impose the closing of the bandgap. We discuss briefly further parameters that allow one to manipulate this behavior, e. g. via vacancies, adsorbates or an oxide capping layer.