Insulator-metal transition in solid hydrogen: Implication of electronic structure calculations for recent experiments

Details Insulator-metal transition in solid hydrogen: Implication of electronic structure calculations for recent experiments Insulator-metal transition in solid hydrogen: Implication of electronic structure calculations for recent experiments

1995-06-08

arxiv.org/abs/mtrl-th/9506001v1

Physics

Condensed Matter

Materials Science

4 pages, RevTex, 4 figures uuencoded ps

Scientific paper

10.1103/PhysRevB.52.R8597

Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in terms of a molecular tight-binding model. We show that $\sigma _g$ and $\sigma _u$ bands overlap occurs at rather low pressure, while an insulating state persists at specific orientations up to 200 GPa, in accord with previous work, and is due to opening of hybridization gaps at the Fermi level. We also present calculations of electronic properties such as plasma frequencies and electron-vibron coupling.

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