Ferroelectric soft mode of polar ZnTiO3 investigated by Raman spectroscopy at 
high pressure

Ruiz-Fuertes, J.; Winkler, B.; Bernert, Thomas; Bayarjargal, L.; Morgenroth, W.; Koch-Mueller, M.; Refson, K.; Milman, V.; Tamura, N.

doi:10.1103/PhysRevB.91.214110

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Ferroelectric soft mode of polar ZnTiO₃ investigated by Raman spectroscopy at high pressure

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Bernert, Thomas
Research Group Weidenthaler, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Ruiz-Fuertes, J., Winkler, B., Bernert, T., Bayarjargal, L., Morgenroth, W., Koch-Mueller, M., et al. (2015). Ferroelectric soft mode of polar ZnTiO₃ investigated by Raman spectroscopy at high pressure. Physical Review B, 91(21), 214110-1-214110-8. doi:10.1103/PhysRevB.91.214110.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-3777-D

Abstract

We explore the vibrational behavior and stability of ferroelectric ZnTiO₃ under high pressure by Raman spectroscopy and second-harmonic-generation (SHG) measurements. Ab initio lattice-dynamics calculations have been employed to solve a controversy concerning the phonon-dispersion relations of ZnTiO₃ and to carry out an assignment of the Raman modes. A ferroelectric to paraelectric phase transition has been observed both by Raman spectroscopy and SHG at 20.8 GPa. Contrary to LiNbO₃, the ferroelectric soft mode of ZnTiO3 has been found to be the A₁(2) and not the A₁(1) mode. The calculated eigenvectors show that the A₁(2) mode of ferroelectric ZnTiO₃ is an antiphase vibration of the Ti atom against the oxygen framework, similar to the soft modes observed in ferroelectric perovskites. The SHG signal of ZnTiO₃ has been found to be independent of the grain size below the phase transition, indicating that ZnTiO₃ is a phase-matchable compound.