M. Mrovec, J.-M. Albina,
B. Meyer, C. Elsässer

Physical Review B, Band 79, Seiten 245121-1-245121-18 (2009)

Schottky barrier heights were calculated for a series of interfaces between transition metals and strontium titanate with the first-principles mixed-basis pseudopotential method based on density-functional theory. The process of interface formation was analyzed in a step-by-step procedure that enables one to distinguish between structural and electronic contributions influencing the Schottky barrier height. This decomposition yields not only detailed information about the most relevant quantities that determine the band lineup at the interface but also provides means to validate fundamental assumptions of phenomenological theories, which estimate the Schottky barrier height from few characteristic material parameters.