Berlin 2015 – scientific programme
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DS: Fachverband Dünne Schichten
DS 29: Oxide and insulator surface: Structure, epitaxy and growth (joint session with O)
DS 29.10: Talk
Wednesday, March 18, 2015, 17:15–17:30, MA 042
Surface energy, structure and stability of crystalline corundum surfaces — •Lilit Amirkhanyan, Torsten Weissbach, and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09599 Freiberg, Germany
Using first-principles density function theory as implemented in Quantum-ESPRESSO we examined the surface energy of the stable α-Al2O3 corundum phase. Corundum is very important for applications due to its outstanding hardness, high melting point, high thermal conductivity and low dielectric constant.
The [001], [100], [110], [112], [114], [113] and [223] crystal planes of α-Al2O3 were studied. The surfaces have been modeled using slabs with periodic boundary conditions. We investigated the impact of different termination and the effect of relaxation on surface properties. Further, we discuss possible relations of surface properties to structural elements like number of broken bonds or missing oxygen atoms to complete the coordination.