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Lattice dynamical analogies and differences between SrTiO3 and EuTiO3 revealed by phonon-dispersion relations and double-well potentials

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Whangbo,  M. H.
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Köhler,  J.
Former Departments, 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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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

Bettis, J. L., Whangbo, M. H., Köhler, J., Bussmann-Holder, A., & Bishop, A. R. (2011). Lattice dynamical analogies and differences between SrTiO3 and EuTiO3 revealed by phonon-dispersion relations and double-well potentials. Physical Review B, 84(18): 184114.


Cite as: https://hdl.handle.net/21.11116/0000-000E-C051-D
Abstract
A comparative analysis of the structural phase transitions of EuTiO(3) and SrTiO(3) ( at T(S) = 282 and 105 K, respectively) is made on the basis of phonon-dispersion and density functional calculations. The phase transition of EuTiO(3) is predicted to arise from the softening of a transverse acoustic zone boundary mode caused by the rotations of the TiO(6) octahedra, as also found for the phase transition of SrTiO(3). Although the temperature dependence of the soft mode is similar in both compounds, their elastic properties differ drastically because of a large difference in the double-well potentials associated with the soft zone boundary acoustic mode.