Observed metallization of hydrogen interpreted as a band structure effect

Abstract

Abstract A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ∼425 GPa (Loubeyre et al (2020 Nature 577 631). Above this pressure, the direct gap has a discontinuous drop to below the minimum experimentally accessible energy (∼0.1 eV). The authors suggested that this observation is caused by a structural phase transition between the C2/c-24 molecular phase to another molecular phase such as Cmca-12. Here, through ab initio calculations of pressure dependent vibron frequency and direct band gap, we find that the experimental data is consistent with the C2/c-24 phase up to 425 GPa, and suggest that this consistency extends beyond that pressure. Specifically, we find that qualitative changes in the band structure of the C2/c-24 phase lead to a discontinuous drop of the direct band gap, which can explain the observed drop without a structural transition. This alternative scenario, which naturally explains the absence of hysteresis in the measurements, will hopefully motivate further experimental studies to ascertain the structure of the phase above the high pressure ‘phase transition’.