Analysis of soft optical modes in hexagonal BaTiO<sub>3</sub>: transference of perovskite local distortions
Jorge Íñiguez; Alberto García; J M Perez-Mato
Журнал:
Journal of Physics: Condensed Matter
Дата:
2000-06-26
Аннотация:
We have performed detailed first-principles calculations to determine the eigenvectors of the zone-centre modes of hexagonal BaTiO<sub>3</sub> and shown that the experimentally relevant soft modes can be represented as suitable combinations of basic local distortions taken directly from the better known perovskite phase. The hexagonal structure provides a testing ground for the analysis of the influence of the stacking of TiO<sub>6</sub> octahedra; in particular, its effect on the energetics of the chains of dipoles which are the essential element in the instabilities of the perovskite BaTiO<sub>3</sub>.
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