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Title: Superconducting high-pressure phases composed of hydrogen and iodine

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P 1-H 5I, consisting of zigzag chains of (HI) δ+ and H 2 molecules, is stable between 30-90 GPa. Cmcm-H 2I and P6/mmm-H 4I 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 monoatomic lattices of iodine. At 100 GPa the superconducting transition temperature, T c, of H 2I and H 4I are estimated to be 7.8 and 17.5 K, respectively. Lastly, the increase in T c relative to elemental iodine results from a larger ω log from the light mass of hydrogen, and an enhanced from modes containing H/I and H/H vibrations.
Authors:
 [1] ;  [1]
  1. State Univ. of New York (SUNY), Buffalo, NY (United States)
Publication Date:
Grant/Contract Number:
NA0002006
Type:
Published Article
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 6; Journal Issue: 20; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
Carnegie Inst. of Washington, Argonne, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; first-principles; novel materials; structure prediction; superconductivity; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1411499
Alternate Identifier(s):
OSTI ID: 1335643; OSTI ID: 1335650

Shamp, Andrew, and Zurek, Eva. Superconducting high-pressure phases composed of hydrogen and iodine. United States: N. p., Web. doi:10.1021/acs.jpclett.5b01839.
Shamp, Andrew, & Zurek, Eva. Superconducting high-pressure phases composed of hydrogen and iodine. United States. doi:10.1021/acs.jpclett.5b01839.
Shamp, Andrew, and Zurek, Eva. 2015. "Superconducting high-pressure phases composed of hydrogen and iodine". United States. doi:10.1021/acs.jpclett.5b01839.
@article{osti_1411499,
title = {Superconducting high-pressure phases composed of hydrogen and iodine},
author = {Shamp, Andrew and Zurek, Eva},
abstractNote = {Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of (HI) δ+ and H 2 molecules, is stable between 30-90 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 monoatomic lattices of iodine. At 100 GPa the superconducting transition temperature, Tc, of H2I and H4I are estimated to be 7.8 and 17.5 K, respectively. Lastly, the increase in Tc relative to elemental iodine results from a larger ωlog from the light mass of hydrogen, and an enhanced from modes containing H/I and H/H vibrations.},
doi = {10.1021/acs.jpclett.5b01839},
journal = {Journal of Physical Chemistry Letters},
number = 20,
volume = 6,
place = {United States},
year = {2015},
month = {9}
}