Physics of the Solid State

, Volume 61, Issue 11, pp 2019–2025 | Cite as

Calculating the Lattice Dynamics in the RFe3(BO3)4 Crystals in the Quasi-Harmonic Approximation

  • M. S. PavlovskiiEmail author
  • N. D. Andryushin


The frequencies of lattice vibrations in the RFe3(BO3)4 (R = Pr, Nd, Tb, Dy, or Ho) crystals in the high-temperature R32 phase and their temperature dependence have been calculated using the quasi-harmonic approximation. It has been found that, at the boundary point Λ of the Brillouin zone, the frequency of the unstable vibration mode the structural phase transition R32 → P3121 is related to strong changes with temperature in the TbFe3(BO3)4, DyFe3(BO3)4, and HoFe3(BO3)4 crystals. With increasing temperature, the frequency of the soft mode stabilizes and takes a real value. No significant changes in the phonon spectra, including the boundary point Λ, with increasing temperature for the PrFe3(BO3)4 and NdFe3(BO3)4 crystals have been observed.


lattice dynamics structural instability ab initio calculations phase transitions 



This study was supported by the Russian Science Foundation, project no. 17-72-10122.


The authors declare that they have no conflicts of interest.


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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  1. 1.Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of SciencesKrasnoyarskRussia
  2. 2.Siberian Federal UniversityKrasnoyarskRussia

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