Emergence of long-range order in BaTiO3 from local symmetry-breaking distortions.
Physical Review Letters American Physical Society 116:20 (2016) 207602
Abstract:
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and rhombohedral-like across its known ferroelectric and paraelectric phases. We construct a simple Monte Carlo (MC) model which 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.Commensurate lattice distortion in the layered titanium oxypnictides Na$_{2}$Ti$_{2}Pn_{2}$O ($Pn =$ As, Sb) determined by X-ray diffraction
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