Lattice dynamics of the hybrid improper ferroelectrics (Ca,Sr)3Ti2 O7

Dipanshu Bansal, Jennifer L. Niedziela, Xing He, Tyson Lanigan-Atkins, Ayman Said, Ahmet Alatas, Douglas L. Abernathy, Yang Ren, Bin Gao, Sang Wook Cheong, Olivier Delaire

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The structure and lattice dynamics of the hybrid improper ferroelectric compound Ca3-xSrxTi2O7 (for x=0,0.6, and 0.9) have been studied with a combination of diffraction, inelastic scattering experiments, Raman spectroscopy, and calorimetry measurements, as well as first-principles simulations. Using inelastic neutron scattering, we have measured the phonon density of states (DOS) for x=0.9, which revealed a strong broadening but little change in phonon energies on heating from 10 K to 728 K across the ferroelectric phase transition temperature, TFE. Using inelastic X-ray scattering, the momentum-resolved phonon dispersions were measured from 80 K to 950 K on a single crystal (for x=0.6), and also revealed a strong phonon broadening but a small energy shift for acoustic modes on heating across TFE. Our Raman measurements (for x=0.6) showed robust rotational and oxygen breathing modes but soft tilt modes, consistent with previous measurements on similar compounds. Our density functional calculations achieve good agreement with both the phonon DOS and dispersions measured. We did not observe any unusual quadratic dispersion for c-polarized transverse acoustic modes, at odds with a recently predicted quasi-2D character, for either undoped (x=0) or doped (x=0.6) compounds.

Original languageEnglish (US)
Article number214304
JournalPhysical Review B
Issue number21
StatePublished - Dec 6 2019


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Bansal, D., Niedziela, J. L., He, X., Lanigan-Atkins, T., Said, A., Alatas, A., Abernathy, D. L., Ren, Y., Gao, B., Cheong, S. W., & Delaire, O. (2019). Lattice dynamics of the hybrid improper ferroelectrics (Ca,Sr)3Ti2 O7. Physical Review B, 100(21), [214304].