Spontaneous polarization in dense hydrogen

ABSTRACT More than six decades have passed since Wigner and Huntington1 proposed that hydrogen might form a solid metallic phase at high density with characteristics similar to the alkali

metals. This possibility has been investigated using the diamond-anvil cell to compress the crystalline state of molecular hydrogen2, but there is still no definitive evidence for a dense,

low-temperature metallic state. Below 140 K, solid hydrogen undergoes a transition at about 1.5 million atmospheres between two orientationally ordered states. The intermolecular vibrational

mode (the vibron) shifts to a lower frequency at this transition3,4, and becomes strongly infrared-active5. So far as is known, hydrogen remains in this phase to the highest pressures yet

reached. Here we report first-principles calculations of the structure of this phase using electronic density-functional theory. We find that it develops a spontaneous polarization at around

ninefold compression relative to the volume at 1 atmosphere and that there is a corresponding movement of proton pairs away from their ideal lattice sites. Such behaviour can explain why

the vibron becomes infrared-active, and rationalizes the direction and mass-dependence (in experiments on deuterium) of the shift of the vibron frequency. In the polarized state, the

previously decreasing bandgap widens again, and so its appearance might delay the transition to the elusive metallic state. Access through your institution Buy or subscribe This is a preview

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HIGH-PRESSURE HYDROGEN Article 13 March 2023 ULTRAHIGH-PRESSURE CRYSTALLOGRAPHIC PASSAGE TOWARDS METALLIC HYDROGEN Article 14 May 2025 NUCLEAR SPIN COUPLING CROSSOVER IN DENSE MOLECULAR

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(Cornell Univ. and Corning Inc.) and D. Allan (Corning Inc.) for use of the Corning LDA program and for many discussions. We also thank R. J. Hemley for discussions of his experimental

results. AUTHOR INFORMATION AUTHORS AND AFFILIATIONS * Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, 14853-2501, New York, USA B. Edwards & N. W. Ashcroft

Authors * B. Edwards View author publications You can also search for this author inPubMed Google Scholar * N. W. Ashcroft View author publications You can also search for this author

inPubMed Google Scholar CORRESPONDING AUTHOR Correspondence to N. W. Ashcroft. RIGHTS AND PERMISSIONS Reprints and permissions ABOUT THIS ARTICLE CITE THIS ARTICLE Edwards, B., Ashcroft, N.

Spontaneous polarization in dense hydrogen. _Nature_ 388, 652–655 (1997). https://doi.org/10.1038/41727 Download citation * Received: 03 March 1997 * Accepted: 11 June 1997 * Issue Date: 14

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