Metallization of molecular hydrogen

Details Metallization of molecular hydrogen Metallization of molecular hydrogen

2000-03-02

arxiv.org/abs/cond-mat/0003035v1

Physics

Condensed Matter

Materials Science

11 pages, 4 postscript figures

Scientific paper

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.

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