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arXiv 1111.6302cond-mat.supr-con
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乙硅烷的高压结构及其超导性质

High pressure structures of disilane and their superconducting properties

Maximilian Amsler, José A. Flores-Livas, Thomas J. Lenosky, Lauri Lehtovaara, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker

摘要:

基于最小跳跃方法,对高压下乙硅烷(Si_2H_6)的低焓相进行了系统的从头算研究。我们发现了一种新的金属相的乙硅烷Cmcm对称性,这是更有利的比最近提出的结构的乙硅烷高达280 GPa,但揭示成分不稳定低于190 GPa。Cmcm相具有中等的电子-声子耦合,在100 GPa时超导转变温度Tc约为20 K,在220 GPa时降至13 K。这些值比以前预测的乙硅烷的T_c小一个数量级,并对这些体系以及其它富氢化合物在中等压力下的高T_c超导性的可能性提出了强烈的怀疑。

英文摘要:

A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more favorable than the recently proposed structures of disilane up to 280 GPa, but revealing compositional instability below 190 GPa. The Cmcm phase has a moderate electron-phonon coupling yielding a superconducting transition temperature T_c of around 20 K at 100 GPa, decreasing to 13 K at 220 GPa. These values are an order of magnitude smaller than previously predicted T_c for disilane, and cast strong doubts on the possibility of high-T_c superconductivity in these systems as well as in other hydrogen-rich compounds under moderate pressure.

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