Analysis of soft optical modes in hexagonal BaTiO3: transference of perovskite local distortions

Details Analysis of soft optical modes in hexagonal BaTiO3: transference of perovskite local distortions Analysis of soft optical modes in hexagonal BaTiO3: transference of perovskite local distortions

2000-02-11

arxiv.org/abs/cond-mat/0002167v1

Physics

Condensed Matter

Materials Science

4 pages, 3 eps figures

Scientific paper

10.1088/0953-8984/12/25/101

We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be represented as suitable combinations of basic local polar distortions associated with the instability of the cubic perovskite phase. The hexagonal structure provides a testing ground for the analysis of the influence of the stacking of TiO6 octahedra: the occurrence of relatively high-energy chains of dipoles highlights the importance of local effects related to the coherent hybridization enhancement between Ti and O ions. Our results provide simple heuristic rules that could be useful for the analysis of related compounds.

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