Soft Phonon Mode Dynamics in Aurivillius Type Structures

Abstract

We report the dynamics of soft phonon modes and their role towards the various structural transformations in Aurivillius materials by employing terahertz frequency-domain spectroscopy, atomic pair distribution function analysis, and first-principles calculations. We have chosen Bi4Ti3O12 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 which 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.