Abstract
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data, we show without prior bias, that the off-center Ti displacements in the archetypal ferroelectric BaTiO3 are zone centered and rhombohedral-like across its known ferroelectric and paraelectric phases. We construct a simple Monte Carlo model that captures our main experimental findings and demonstrate how the rich crystallographic phase diagram of BaTiO3 emerges from correlations of local symmetry-breaking distortions alone. Our results strongly support the order-disorder picture for these phase transitions, but can also be reconciled with the soft-mode theory of BaTiO3 that is supported by some spectroscopic techniques.
Original language | English |
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Article number | 207602 |
Journal | Physical Review Letters |
Volume | 116 |
Issue number | 20 |
DOIs | |
Publication status | Published - 29 Jun 2016 |
ASJC Scopus subject areas
- Physics and Astronomy(all)