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Metallization of molecular hydrogen
- Publication Year :
- 2000
- Publisher :
- arXiv, 2000.
-
Abstract
- 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.<br />11 pages, 4 postscript figures
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....2f125f4d9cd6e3ff60480d67891b0f7e
- Full Text :
- https://doi.org/10.48550/arxiv.cond-mat/0003035