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

Abstract

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 $σ_g$ and $σ_u$ 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.