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Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)
Wang, Lei; Luo, Hubin; Deng, Shenghua; Sun, Ying; Wang, Cong
2017
发表期刊INORGANIC CHEMISTRY
卷号56期号:24页码:15101-15109
摘要The well-known idea of "structure determines properties" can be understood profoundly in the case of hexagonal zinc dicyanometalate. Using density functional theory (DFT) calculations, we show the uniaxial negative thermal expansion (NTE) and negative linear compressibility (NLC) properties of Zn[Au(CN)(2)](2). The temperature dependence of phonon frequencies within the quasi harmonic approximation (QHA) is investigated. The abnormal phonon hardening (frequency increase on heating) is detected in the ranges of 0-225, 320-345, and 410-430 cm(-1), which can be indicative of the unusual physical properties of Zn[Au(CN)(2)](2). Due to the significance of low-energy phonon frequencies in Zn[Au(CN)(2)](2), in this work, the corresponding vibrational mode of the lowest-frequency optical phonon at the zone center is analyzed. The specific topology of a springlike framework that will produce the effects of a compressed spring on heating and an extended spring under hydrostatic pressure is identified and leads to the coexistence of uniaxial-NTE and NLC behaviors in Zn[Au(CN)(2)](2). The. distinguishing phonon group velocity along the a axis and c axis facilitates different responses for both the axes under temperature and hydrostatic pressure field. Through an analysis and visualization of the spatial dependence of elastic tensors, it is found that a negative Poisson's ratio (NPR) is presented in all projection planes due to the specific topology.
关键词Phase-transition 1st-principles
学科领域Polymer Science
语种英语
文献类型期刊论文
条目标识符http://ir.nimte.ac.cn/handle/174433/17487
专题2017专题
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GB/T 7714
Wang, Lei,Luo, Hubin,Deng, Shenghua,et al. Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)[J]. INORGANIC CHEMISTRY,2017,56(24):15101-15109.
APA Wang, Lei,Luo, Hubin,Deng, Shenghua,Sun, Ying,&Wang, Cong.(2017).Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2).INORGANIC CHEMISTRY,56(24),15101-15109.
MLA Wang, Lei,et al."Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)".INORGANIC CHEMISTRY 56.24(2017):15101-15109.
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