Metallization of molecular hydrogen
Materials Science
2007-05-23 v1
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.
Cite
@article{arxiv.cond-mat/0003035,
title = {Metallization of molecular hydrogen},
author = {Martin Staedele and Richard M. Martin},
journal= {arXiv preprint arXiv:cond-mat/0003035},
year = {2007}
}
Comments
11 pages, 4 postscript figures