Dynamic Displacement Disorder of Cubic BaTiO₃

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 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.