Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)

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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)
	Sun, Ying; Wang, Lei; Luo, Hubin; Deng, Shenghua; Wang, Cong
刊名	INORGANIC CHEMISTRY
	2017
卷号	56 期号:24 页码:15101-15109
关键词	Phase-transition 1st-principles
英文摘要	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.
学科主题	Polymer Science
语种	英语
公开日期	2018-12-04
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/17487]
专题	2017专题
推荐引用方式 GB/T 7714	Sun, Ying,Wang, Lei,Luo, Hubin,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	Sun, Ying,Wang, Lei,Luo, Hubin,Deng, Shenghua,&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	Sun, Ying,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.