银…Ag3Co（CN）6的银色散相互作用和奇异物理性质
The Ag...Ag dispersive interaction and exotic physical properties of Ag3Co(CN)6
摘要：
我们报道了一个密度泛函理论（DFT）研究的Ag 3Co（CN）6，一种材料指出，其巨大的积极和消极的热膨胀，其巨大的负线性压缩性。在这里，我们明确地包括色散相互作用的DFT计算，并发现它是必不可少的再现的基态，高压相，这种材料的声子;因此，必须了解这种材料的显着的物理性质。预测了新的奇异性质。这些包括负线性压缩性的热增强，压缩时热膨胀系数随压力下模式Grueneisen参数的符号变化而大幅度降低，以及加热时材料的大幅度软化。我们的研究结果表明，这些都与弱Ag…银分散的相互作用与一个有效的铰链机制的框架结构。
英文摘要：
We report a density functional theory (DFT) study of Ag3Co(CN)6, a material noted for its colossal positive and negative thermal expansion, and its giant negative linear compressibility. Here we explicitly include the dispersive interaction within the DFT calculation, and find that it is essential to reproduce the ground state, the high-pressure phase, and the phonons of this material; and hence essential to understand this material's remarkable physical properties. New exotic properties are predicted. These include heat enhancement of the negative linear compressibility, a large reduction in the coefficient of thermal expansion on compression with change of sign of the mode Grueneisen parameters under pressure, and large softening of the material on heating. Our results suggest that these are associated with the weak Ag...Ag dispersive interactions acting with an efficient hinging mechanism in the framework structure.
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