Metallization of molecular hydrogen

We 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 E...

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Bibliographic Details
Published in:arXiv.org 2000-03
Main Authors: Staedele, Martin, Martin, Richard M
Format: Article
Language:English
Subjects:
Approximation
Density functional theory
Metallizing
Online Access:Get full text
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Summary:We 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.
ISSN:2331-8422