Precursor dynamics, incipient ferroelectricity and huge anharmonicity in 
antiferroelectric lead zirconate PbZrO3

Bussmann-Holder, A.; Ko, J. H.; Majchrowski, A.; Gorny, M.; Roleder, K.

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Precursor dynamics, incipient ferroelectricity and huge anharmonicity in antiferroelectric lead zirconate PbZrO₃

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Bussmann-Holder, A.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Electronic Structure Theory (Ali Alavi), Max Planck Institute for Solid State Research, Max Planck Society;
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Bussmann-Holder, A., Ko, J. H., Majchrowski, A., Gorny, M., & Roleder, K. (2013). Precursor dynamics, incipient ferroelectricity and huge anharmonicity in antiferroelectric lead zirconate PbZrO₃. Journal of Physics: Condensed Matter, 25(21): 212202.

Cite as: https://hdl.handle.net/21.11116/0000-000E-C6E5-0

Abstract

To better understand the phase transition mechanism of PbZrO3 (PZO), the lattice dynamics of this antiferroelectric compound are investigated within the polarizability model, with emphasis on the cubic to orthorhombic phase transition. Similarly to ferroelectric phase transitions in ABO(3) perovskites, polar dynamical clusters develop and grow in size upon approaching T-C from the high temperature side and never form a homogeneous state. Simultaneously, elastic anomalies set in and compete with polar cluster dynamics. These unusual dynamics are responsible for precursor effects that drive the PZO lattice towards an incipient ferroelectric state. Comparison of the model calculations with the temperature dependences of elastic coefficients measured on PZO single crystals reveals a striking similarity.