2015/12/11 by Mark S. Senn, M. S. Senn, D. A. Keen +7 · 2 citations
Materials Science · Mathematics · Physics and Astronomy · #Algorithm #Computer science #Condensed matter physics #Dielectric #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Geometry #Mathematics #Monte Carlo method #Order (exchange) #Phase (matter) #Phase diagram #Phase transition #Physics #Quantum mechanics #Solid-state spectroscopy and crystallography #Statistical physics #Statistics #Symmetry (geometry) #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.1103/physrevlett.116.207602
published as Phys. Rev. Lett. 116, 207602 (2016) · 5 pages, 3 figures
arxiv created 2015/12/11 · openalex publication_date 2016/05/20 · arxiv updated 2016/05/25 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.