2000/03/02 by Martin Staedele, Staedele, Martin, Richard M. Martin +1
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0003035
11 pages, 4 postscript figures
arxiv created 2000/03/02 · openalex publication_date 2000/03/02 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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/cm3 (corresponding to a pressure of >= 400 GPa), consistent with all previous measurements.