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DF: Fachverband Dielektrische Festkörper
DF 16: Dielectric surfaces and interfaces
DF 16.1: Talk
Thursday, March 17, 2011, 14:15–14:35, MÜL Elch
Ferroelectric properties of TiO2 rutile investigated by ab inito calculations — •Anna Grünebohm1,2, Heike C. Herper1,2, and Peter Entel1,2 — 1Fachbereich Physik, Universität Duisburg-Essen, Deutschland — 2Cenide
TiO2 rutile is an incipient ferroelectric material [1] and theoretical studies have shown that a ferroelectric transition can be triggered by a lattice expansion or a strained lattice [2].
The experimental realization of ferroelectric TiO2 would be of great technical impact as TiO2 is a cheap material with well optimized processing and a variety of applications like optical coating, solar cells or catalysis. Most of this applications are based on properties of the rutile (110)-surface.
Therefore, the knowledge of the ferroelectric properties at this surface is the key point, which has not been addressed in literature so far.
In order to get an insight into these properties, we have performed calculations within the projector augmented wave method using VASP [3].
We present a systematic study of the ferroelectric trends in rutile for the bulk systems as well as for the rutile (110) surface and TiO2 nanoparticles. Although, the surface reduces the ferroelectric trends we find a ferroelectric phase for strained TiO2(110).
[1] C. Lee, P. Ghosez and X. Gonze, Phys. Rev. B 50, 13379 (1994)
[2] B. Montanari and N. M. Harrison, J. Phys. Condens. Matter 16, 273 (2004)
[3] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996)