The uniaxial zero thermal expansion and zero linear compressibility in distorted Prussian blue analogue RbCuCo(CN)6

Lei Wang; Ya-Ning Sun; Xian-Deng Wei; Meng Yin; Ying Chen; Hideo Miura; Ken Suzuki; Cong Wang

doi:10.1039/d3cp04563c

The uniaxial zero thermal expansion and zero linear compressibility in distorted Prussian blue analogue RbCuCo(CN)₆

Phys Chem Chem Phys. 2023 Dec 13;25(48):32845-32852. doi: 10.1039/d3cp04563c.

Authors

Lei Wang¹, Ya-Ning Sun¹, Xian-Deng Wei¹, Meng Yin², Ying Chen², Hideo Miura², Ken Suzuki², Cong Wang³

Affiliations

¹ Department of Physics, Institute of Theoretical Physics, University of Science and Technology Beijing, Beijing 100083, China. leiw_phy@ustb.edu.cn.
² Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan.
³ School of Integrated Circuit Science and Engineering, Beihang University, Beijing 100191, China.

PMID: 38047321
DOI: 10.1039/d3cp04563c

Abstract

The uniaxial zero thermal expansion (ZTE) in distorted Prussian blue analogue (PBA) RbCuCo(CN)₆ is reproduced by employing first-principles calculations, which agrees well with the experimental data. Also, the zero linear compressibility (ZLC) behavior in RbCuCo(CN)₆ can be found. The special Jahn-Teller distortion introduced by Cu²⁺ in RbCuCo(CN)₆ is noticed by investigating the change of the local structure with temperature and hydrostatic pressure. The lattice thermal conductivity (LTC) and phonon group velocity of RbCuCo(CN)₆ are studied, where the LTC and phonon group velocity are significantly anisotropic. Especially, RbCuCo(CN)₆ exhibits a quite low LTC, and its c-axis shows a characteristic of glasslike LTC at low temperatures. Our work facilitates a deep understanding of the coexistence mechanisms of uniaxial ZTE and ZLC properties in RbCuCo(CN)₆.