Superconducting High-Pressure Phases Composed of Hydrogen and Iodine

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• 作者：Andrew Shamp ; Eva Zurek
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：October 15, 2015
• 年：2015
• 卷：6
• 期：20
• 页码：4067-4072
• 全文大小：429K
• ISSN：1948-7185

文摘

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P₁-H₅I, consisting of zigzag chains of (HI)^未+ and H₂^{未鈭?/sup> molecules, is stable between 30 and 90 GPa. Cmcm-H₂I and P6/mmm-H₄I are found on the 100, 150, and 200 GPa convex hulls. These two phases are good metals, even at 1 atm, because they consist of monatomic lattices of iodine. At 100 GPa the superconducting transition temperature, T_c, of H₂I and H₄I is estimated to be 7.8 and 17.5 K, respectively. The increase in T_c relative to elemental iodine results from a larger 蠅_log from the light mass of hydrogen and an enhanced 位 from modes containing H/I and H/H vibrations.}