Wang Lei, Sun Ya-Ning, Wei Xian-Deng, Yin Meng, Chen Ying, Miura Hideo, Suzuki Ken, Wang Cong
Department of Physics, Institute of Theoretical Physics, University of Science and Technology Beijing, Beijing 100083, China.
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan.
Phys Chem Chem Phys. 2023 Dec 13;25(48):32845-32852. doi: 10.1039/d3cp04563c.
The uniaxial zero thermal expansion (ZTE) in distorted Prussian blue analogue (PBA) RbCuCo(CN) is reproduced by employing first-principles calculations, which agrees well with the experimental data. Also, the zero linear compressibility (ZLC) behavior in RbCuCo(CN) can be found. The special Jahn-Teller distortion introduced by Cu in RbCuCo(CN) 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) are studied, where the LTC and phonon group velocity are significantly anisotropic. Especially, RbCuCo(CN) exhibits a quite low LTC, and its -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).
通过第一性原理计算再现了扭曲的普鲁士蓝类似物（PBA）RbCuCo(CN)中的单轴零热膨胀（ZTE），这与实验数据吻合良好。此外，还能发现RbCuCo(CN)中的零线性压缩性（ZLC）行为。通过研究RbCuCo(CN)中Cu引入的特殊 Jahn-Teller 畸变随温度和静水压力的局部结构变化得以发现。研究了RbCuCo(CN)的晶格热导率（LTC）和声子群速度，其中LTC和声子群速度具有显著的各向异性。特别是，RbCuCo(CN)表现出相当低的LTC，并且其c轴在低温下呈现出类玻璃LTC的特征。我们的工作有助于深入理解RbCuCo(CN)中单轴ZTE和ZLC特性的共存机制。
