Superconducting High-Pressure Phases Composed of Hydrogen and Iodine

Andrew Shamp; Eva Zurek

doi:10.1021/acs.jpclett.5b01839

Superconducting High-Pressure Phases Composed of Hydrogen and Iodine

Andrew Shamp
, Eva Zurek

Chemistry

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Abstract

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P₁-H₅I, consisting of zigzag chains of (HI)^δ+ and H₂δ- 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 ω_log from the light mass of hydrogen and an enhanced λ from modes containing H/I and H/H vibrations.

Original language	English
Pages (from-to)	4067-4072
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	6
Issue number	20
DOIs	https://doi.org/10.1021/acs.jpclett.5b01839
State	Published - Oct 15 2015

Keywords

first-principles
novel materials
structure prediction
superconductivity

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10.1021/acs.jpclett.5b01839

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title = "Superconducting High-Pressure Phases Composed of Hydrogen and Iodine",

abstract = "Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of (HI)δ+ and H2δ- 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, Tc, of H2I and H4I is estimated to be 7.8 and 17.5 K, respectively. The increase in Tc relative to elemental iodine results from a larger ωlog from the light mass of hydrogen and an enhanced λ from modes containing H/I and H/H vibrations.",

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author = "Andrew Shamp and Eva Zurek",

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T1 - Superconducting High-Pressure Phases Composed of Hydrogen and Iodine

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AU - Zurek, Eva

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N2 - Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of (HI)δ+ and H2δ- 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, Tc, of H2I and H4I is estimated to be 7.8 and 17.5 K, respectively. The increase in Tc relative to elemental iodine results from a larger ωlog from the light mass of hydrogen and an enhanced λ from modes containing H/I and H/H vibrations.

AB - Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of (HI)δ+ and H2δ- 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, Tc, of H2I and H4I is estimated to be 7.8 and 17.5 K, respectively. The increase in Tc relative to elemental iodine results from a larger ωlog from the light mass of hydrogen and an enhanced λ from modes containing H/I and H/H vibrations.

KW - first-principles

KW - novel materials

KW - structure prediction

KW - superconductivity

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ER -

Superconducting High-Pressure Phases Composed of Hydrogen and Iodine

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