ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


First-principles investigation of incipient ferroelectric trends of rutile TiO2 in bulk and at the (110) surface

A. Grünebohm, P. Entel, C. Ederer.

Physical Review B, 87, 054110, (2013)

The ferroelectric trends of rutile (TiO2) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms of Born effective charges, which we decompose in individual contributions by means of maximally localized Wannier functions. We show that a ferroelectric phase can be stabilized for a variety of different lattice distortions, which all enlarge the shortest Ti-O distance, even if the longer apical Ti-O bond is simultaneously shortened. At the (110) surface, the ferroelectric trends are modified compared to the bulk, but nevertheless, ferroelectric phases with large polarization even in the topmost surface layer can be stabilized by uniaxial strain.

DOI: 10.1103/PhysRevB.87.054110
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