Onset of metallization and related transitions in solid hydrogen

Onset of metallization and related transitions in solid hydrogen

The onset of metallization in highly compressed solid hydrogen and a corresponding discontinuity in molecular vibrations have been linked in the literature to band-gap closure in an ordered hcp structure. Extensive first-principles calculations are performed on the energetics and the electronic prop...

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Veröffentlicht in:Physical review letters 1991-08, Vol.67 (9), p.1138-1141
Hauptverfasser: KAXIRAS, E, BROUGHTON, J, HEMLEY, R. J
Format: Artikel
Sprache:eng
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Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Metal-insulator transitions and other electronic transitions
Physics
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container_title Physical review letters
container_volume 67
creator KAXIRAS, E
BROUGHTON, J
HEMLEY, R. J
description The onset of metallization in highly compressed solid hydrogen and a corresponding discontinuity in molecular vibrations have been linked in the literature to band-gap closure in an ordered hcp structure. Extensive first-principles calculations are performed on the energetics and the electronic properties of solid hydrogen, and variations in molecular orientations, bond lengths, and the c /a ratio are explored in detail within an hcp lattice. It is found that the commonly assumed structure is energetically unfavorable, and that lower-energy structures have wider band gaps to much higher density. Implications for the onset of metallization are discussed. (Author)
doi_str_mv 10.1103/physrevlett.67.1138
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source American Physical Society Journals
subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Metal-insulator transitions and other electronic transitions
Physics
title Onset of metallization and related transitions in solid hydrogen
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