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

: Kalivoda, E.M.

Gumbsch, P.; Giessen, E. van der ; Fraunhofer-Institut für Werkstoffmechanik -IWM-, Freiburg/Brsg.:
Fifth International Conference Multiscale Materials Modeling, MMM 2010. Proceedings : October 4-8, 2010, Freiburg, Germany
Stuttgart: Fraunhofer Verlag, 2010
ISBN: 3-8396-0166-5
ISBN: 978-3-8396-0166-2
International Conference Multiscale Materials Modeling (MMM) <5, 2010, Freiburg/Brsg.>
Conference Paper
Fraunhofer IWM ()
ab initio calculations; density functional theory; pseudopotential methods; Schottky barriers; strontium titanate; interface states; metal-insulator boundaries

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.