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Lattice dynamics across the ferroelastic phase transition in Ba2ZnTeO6: a Raman and first-principles study.

Shalini Badola1, Supratik Mukherjee2, B Ghosh1

  • 1Indian Institute of Science Education and Research Bhopal, Bhopal 462066, India. surajit@iiserb.ac.in.

Physical Chemistry Chemical Physics : PCCP
|August 22, 2022
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Researchers studied the ferroelastic phase transition in trigonal barium zinc telluride oxide (Ba2ZnTeO6) near 150 K. They observed a central peak, soft mode, and hysteretic phonon behavior, indicating a first-order transition.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Solid State Chemistry

Background:

  • Structural phase transitions are crucial for ferroic properties and technological applications.
  • Perovskite materials exhibit diverse phase transitions with potential for advanced functionalities.

Purpose of the Study:

  • To investigate the ferroelastic structural transition in trigonal Ba2ZnTeO6 across its transition temperature (Tc ~ 150 K).
  • To elucidate the lattice dynamics and phase transition mechanisms using experimental and theoretical approaches.

Main Methods:

  • Raman spectroscopy was employed to study the phonon behavior and lattice dynamics.
  • Density-functional theory (DFT)-based calculations were performed to model the structural and vibrational properties.
  • Temperature-dependent X-ray diffraction and specific heat measurements corroborated the findings.

Main Results:

  • A central peak (quasi-elastic Rayleigh profile) and significant softening of a soft mode (~31 cm-1) were observed near Tc.
  • Phonon calculations revealed the condensation of the soft E_g mode into A_g and B_g modes in the low-symmetry phase.
  • Thermal hysteresis in phonon modes and coexisting phases were identified, suggesting a first-order phase transition.

Conclusions:

  • The study reveals intriguing dynamics during the ferroelastic phase transition in Ba2ZnTeO6.
  • The observed phenomena, including the central peak and hysteretic behavior, provide insights into the first-order nature of the transition.
  • This research contributes to understanding ferroelastic transitions in perovskite materials for potential technological applications.