Recovery of harmonic-like behavior of the polar mode in BaTiO3 at high pressures

Abstract

The local structure of high-pressure BaTiO3 has been interrogated by neutron total scattering methods up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal, and rhombohedral distortion modes against pair distribution functions indicate contrasting local structure behavior of temperature- and pressure-induced cubic BaTiO3. Suppression of the mode amplitude, isotropy of the order-parameter direction, and loss of sensitivity to correlated Ti displacements at high pressure all suggest a high-pressure local structure that is more consistent with the harmonic approximation rather than an order-disorder model which better describes high-temperature cubic BaTiO3 in the vicinity of the tetragonal phase transition.