Dynamic Displacement Disorder of Cubic BaTiO${}_3$

Abstract

The three dimensional distribution of the X-ray diffuse scattering intensity of BaTiO${}_3$ has been recorded in a synchrotron experiment and simultaneously computed using molecular dynamics simulations of a shell-model. Together these have allowed the details of the disorder in paraelectric BaTiO${}_3$ to be clarified. The narrow sheets of diffuse scattering, related to the famous anisotropic longitudinal correlations of Ti ions, are shown to be caused entirely by the overdamped anharmonic soft phonon branch. This finding demonstrates that the occurrence of narrow sheets of diffuse scattering agrees with a displacive picture of the cubic phase of this textbook ferroelectric material.

5 pages, 4 figures

References in corpus (4)

• Emergence of long-range order in BaTiO3 from local symmetry-breaking distortions
• Atomistic Description for Temperature-Driven Phase Transitions in BaTiO${}_3$
• High-pressure study of X-ray diffuse scattering in ferroelectric perovskites
• Full elasticity tensor from thermal diffuse scattering

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• Microscopic picture of paraelectric perovskites from structural prototypes
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• Real Space Visualization of Order-Disorder Transition in BaTiO3
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• Clues to potential dipolar-Kondo and RKKY interactions in a polar metal
• Atomic scale symmetry and polar nanoclusters in the paraelectric phase of ferroelectric materials