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Title: Candidate structure for the H2-PRE phase of solid hydrogen

Journal Article · · Physical Review B
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [3]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Cambridge (United Kingdom)
  3. Japan Advanced Institute of Science and Technology (JAIST), Ishikawa (Japan)
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Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still being debated due to the difficulty of diffraction experiments for high-pressured hydrogen. The determination of crystal structures under extreme condition is both of the basic condensed matter physics, and in planetary science: the behavior of giant gaseous planets (e.g., Jupiter and Saturn) strongly depends on the properties of inner high-pressured hydrogen. This work describes possible structures appearing under high pressures of 400~600 GPa. We applied a structural search using particle swarm optimization with density functional theory (DFT) to propose several candidate structures. For these structures, we performed fixed-node diffusion Monte Carlo simulations combined with DFT zero-point energy corrections to confirm their relative stability. We found P21/c-8 as a promising candidate structure for the H2-PRE phase. P21/c-8 is predicted the most stable at 400 and 500 GPa. P21/c-8 reproduces qualitatively the IR spectrum peaks observed in the H2-PRE phase.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
U.S. Department of Energy; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1837871
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 21 Vol. 104; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Crystal structures
Density functional calculations
Diffusion quantum Monte Carlo
Hydrogen bonds
Pressure effects
Structural phase transition
Structural properties