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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