Electronic structure and transport properties of transition-metaI/ SrTi03(100) heterojunctions

First-principles electronic-structure calculations based on the density functional theory and by means of the mixed-basis pseudopotential method were carried out for transition-metal/SrTiO3(100) heterojunctions. To analyze the influence of the metal on the leackage properties, Schottky barrier heights for the metal/SrTiO3 interfaces were calculated by a step-by-step procedure that dissects the process of interface formation and enables one to distinguish between structural and electronic influences. We present results for a series of symmetrical metal/SrTiO3/metal sandwich structures and discuss the most relevant quantities that determine the band line-up at the interface.