Abstract
We report the dynamics of soft phonon modes and their role toward various structural transformations in Aurivillius materials by employing terahertz frequency-domain spectroscopy, atomic pair distribution function analysis, and first-principles calculations. We have chosen $\mathrm{B}{\mathrm{i}}_{4}\mathrm{T}{\mathrm{i}}_{3}{\mathrm{O}}_{12}$ as a model system and identified soft phonon modes associated with the paraelectric tetragonal to the ferroelectric monoclinic transition. Three soft phonon modes have been discovered that exhibit a strong temperature dependence. We have determined that the anharmonicity in Bi-O bonds plays a significant role in phonon softening, and that Bi cations play an important role in the emergence of ferroelectricity.
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