Just another WordPress site - Ruhr-Universität Bochum

Density functional theory by means of the mixed-basis pseudopotential method was employed to carry out electronic-structure calculations of interfaces in SrTiO₃∕LaAlO₃ and SrTiO₃∕SrRuO₃ perovskite heterophase systems. The main objective of the work is to investigate the influence of different structural and chemical terminations of the interfaces on their electronic and adhesive properties. The investigated supercells therefore include not only interfaces with a regular perovskite stacking but also interfaces with planar stacking-fault-like defects of Ruddlesden-Popper and Magneli types. Stability of interfaces is assessed by calculating rigid and relaxed works of separation. Band offsets and Schottky barriers are determined for the insulator/insulator SrTiO₃∕LaAlO₃ and the insulator/conductor SrTiO₃∕SrRuO₃ systems, respectively.