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

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

doi:10.1103/PhysRevB.105.094114

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

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

Materials Engineering

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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.

Original language	English
Article number	094114
Journal	Physical Review B
Volume	105
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevB.105.094114
State	Published - Mar 1 2022

Funding

We thank Prof. D. Keen for supplying the total scattering data from GEM. A.H. thanks the Science and Technology Facilities Council and the University of Warwick for a studentship. M.S.S. acknowledges the Royal Society for a University Research Fellowship (UF160265) and the EPSRC for funding (EP/S027106/1). We are grateful to STFC for the provision of neutron beam time at ISIS supported under experiment number RB1910162 .

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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.",

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

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