Dynamic displacement disorder of cubic BaTiO3
2018
The three-dimensional distribution of the x-ray diffuse scattering intensity of BaTiO3 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 BaTiO3 to be clarified. The
narrow sheets of diffuse scattering, related to the famous anisotropic longitudinal correlations of Ti ions,
are shown to be caused 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. The presented methodology allows one to go beyond the harmonic
approximation in the analysis of phonons and phonon-related scattering.
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