Metallization of molecular hydrogen

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dc.creatorStaedele, Martin
dc.creatorMartin, Richard M.
dc.date2000-03-02
dc.date.accessioned2026-07-07T02:36:56Z
dc.date.available2026-07-07T02:36:56Z
dc.descriptionWe study metallization of molecular hydrogen under pressure using exact exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps associated with standard local-density or generalized-gradient approximations. Compared with the standard methods, the EXX approach leads to considerably (1 - 2 eV) higher gaps and significant changes in the relative energies of different structures. Metallization is predicted to occur at a density of >= 0.6 mol/cm^3 (corresponding to a pressure of >= 400 GPa), consistent with all previous measurements.
dc.description11 pages, 4 postscript figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0003035
dc.identifierhttp://arxiv.org/abs/cond-mat/0003035
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/16106
dc.subjectMaterials Science
dc.titleMetallization of molecular hydrogen
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