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

被引：3
作者：
Pavlovskii, M. S. [1 ,2 ]
Andryushin, N. D. [1 ,2 ]
机构：
[1] Russian Acad Sci, Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[2] Siberian Fed Univ, Krasnoyarsk 660041, Russia
来源：
PHYSICS OF THE SOLID STATE | 2019年 / 61卷 / 11期
基金：
俄罗斯科学基金会;
关键词：
lattice dynamics; structural instability; ab initio calculations; phase transitions;
D O I：
10.1134/S106378341911026X
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 Lambda of the Brillouin zone, the frequency of the unstable vibration mode the structural phase transition R32 -> P3(1)21 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 Lambda, with increasing temperature for the PrFe3(BO3)(4) and NdFe3(BO3)(4) crystals have been observed.
引用
收藏
页码：2019 / 2025
页数：7
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