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arXiv · 2111.13239

Recovery of harmonic-like behaviour of the polar mode in BaTiO$_3$ at high pressure

A. Herlihy·T. A. Bird·C. J. Ridley·C. L. Bull·N. P. Funnell·M. S. Senn
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Abstract

The local structure of high pressure BaTiO$_3$ 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 behaviour of temperature- and pressure-induced cubic BaTiO$_3$. 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 BaTiO$_3$ in the vicinity of the tetragonal phase transition.

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A. Herlihy, T. A. Bird, C. J. Ridley, C. L. Bull, N. P. Funnell, M. S. Senn. 2021-11-25. Recovery of harmonic-like behaviour of the polar mode in BaTiO$_3$ at high pressure. https://doi.org/10.1103/physrevb.105.094114

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