Citation: Qilong Gao, Yixin Jiao, Andrea Sanson, Erjun Liang, Qiang Sun. Large negative thermal expansion in GdFe(CN)₆ driven by unusual low-frequency modes[J]. Chinese Chemical Letters, ;2023, 34(5): 107564. doi: 10.1016/j.cclet.2022.05.078 shu

Large negative thermal expansion in GdFe(CN)₆ driven by unusual low-frequency modes

Qilong Gao ^{a, *,} ,
Yixin Jiao ^a ,
Andrea Sanson ^b ,
Erjun Liang ^a ,
Qiang Sun ^{a, *,}

a.
Key Laboratory of Materials Physics of Ministry of Education, and School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China
b.
Department of Physics and Astronomy, University of Padova, Padova I-35131, Italy

qilonggao@zzu.edu.cn

qsun@zzu.edu.cn

Received Date: 17 March 2022
Revised Date: 10 April 2022
Accepted Date: 24 May 2022
Available Online: 27 May 2022

Figures(4)

Understanding the negative thermal expansion (NTE) mechanism is of great importance. In this work, we consider the new NTE compound GdFe(CN)₆ (α_v = −34.2×10^-6 K^-1) as a case study to investigate the NTE mechanism from the perspective of the lattice vibrational dynamics. The atomic mean-square displacements suggest that the NTE of GdFe(CN)₆ comes from the strong tension effect induced by the transverse vibrations of the atomic –Fe–C≡N–Gd– linkages, with the largest contribution given by N atoms. Lattice dynamics calculations show that three low-frequency optical modes at about 50 cm^-1 show the largest negative Grüneisen parameters thus providing the largest contribution to the NTE. The existence of these unusual low-frequency vibrational modes can be ascribed to the presence of GdN₆ trigonal prisms in the framework structure of GdFe(CN)₆.
- Negative thermal expansion,
- Prussian blue analogues,
- Low frequency phonon,
- Crystal structure,
- Transverse vibration
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Large negative thermal expansion in GdFe(CN)6 driven by unusual low-frequency modes

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通讯作者: 陈斌, bchen63@163.com

Large negative thermal expansion in GdFe(CN)₆ driven by unusual low-frequency modes