Dresden 2011 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 10: Computational Materials Modelling III
MM 10.6: Talk
Monday, March 14, 2011, 17:00–17:15, IFW B
DFT calculation on Fe/ZrO2-Interfaces — •Jürgen Kutzner and Jens Kortus — Technische Universität Bergakademie Freiberg
Interface structures of the Fe/ZrO2-system are presented. We investigated several possible orientations and configurations by means of density functional theory. Special emphasis was put on mechanical stability, termination of the different interface-structures and magnetic effects. The energetic comparison gives a view on the order of occurrence. As an addition, some experimental data is presented.