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

@inproceedings{Grunebohm2013FirstprinciplesIO,
  title={First-principles investigation of incipient ferroelectric trends of rutile TiO2 in bulk and at the (110) surface},
  author={Anna Grunebohm and Peter Entel and Claude Ederer},
  year={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… CONTINUE READING

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