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Title: The symmetry-mode decomposition for better understanding of the structural evolution presented in polar functional materials
Authors: Lu, T
Tian, Y
Studer, AJ
Withers, RL
Wei, X
Yu, DH
Liu, Y
Keywords: Antiferromagnetism
Phase transformations
Neutron diffraction
Dielectric properties
Ferroelectric materials
Issue Date: 3-Dec-2017
Publisher: Society of Crystallographers in Australia and New Zealand
Citation: Lu, T., Tian, Y., Studer, A., Withers, R. L., Wei, X., Yu, D., & Liu, Y. (2017). The symmetry-mode decomposition for better understanding of the structural evolution presented in polar functional materials. Paper presented at CRYSTAL 31, the 31st Biennial Conference of the Society of Crystallographers in Australia and New Zealand, Pullman Bunker Bay, Western Australia, 3 – 7 December 2017. Retrieved from:
Abstract: The phase and structure evolution of the (1-x)AgNbO3-xLiTaO3 solid solution is investigated by the neutron diffraction, dielectric and ferroelectric measurements. The symmetry-mode decomposition of the distorted AgNbO3 structure defined on the experimental space group, Pmc21 has been conducted. The four main modes, T4+, H2, Λ3 and Γ4-, exhibit large distorted amplitude to stabilise the Pmc21 structure. The mode refinement with referring to the Pmc21 was adopted to (1-x)AgNbO3-xLiTaO3 material system. It is found that with the increasing LiTaO3 concentration, the orthorhombic phase partially transfers to the rhombohedral R3c phase and the fraction of the R3c phase gradually increases. Correspondingly, the mode amplitudes of the H2 and Λ3 drop abruptly. The hidden structural correlation between H2 and Λ3 modes facilitates the understanding of the antiferroelectric nature observed in the AgNbO3. The variation of the main modes rationally bridges the Pmc21 and R3c phases, revealing the underlying phase transition mechanism of these two phases. Additionally, the evolution of the R3c phase fraction and corresponded mode amplitude in both Pmc21 and R3c phases provides a clear picture to explain the additional peak observed in the temperature-dependent dielectric spectra and composition-dependent polarisation-electric field hysteresis loops.
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