Density functional theory study of phase IV of solid hydrogen

Details Density functional theory study of phase IV of solid hydrogen Density functional theory study of phase IV of solid hydrogen

2012-04-15

arxiv.org/abs/1204.3304v1

Physics

Condensed Matter

Materials Science

5 pages, 5 figures

Scientific paper

A new structural phase of solid hydrogen has recently been discovered in high-pressure room temperature experiments [M. I. Eremets and I. A. Troyan, Nature Mater. 10 927 (2011) and R. T. Howie et al. Phys. Rev. Lett. 108 125501 (2012)]. We have studied hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found new "mixed structures" which consist of alternate layers of strongly bonded molecules and weakly bonded graphene-like sheets. These structures are stabilized with respect to purely molecular phases at room temperature by the presence of lower-frequency vibrational modes arising from the graphene-like sheets. Our results for the mixed structures are consistent with the experimental Raman data, and quasi-harmonic vibrational calculations show mixed structures to be the most stable at room temperature over the pressure range 250-295 GPa. Recent high-pressure low-temperature infra-red (IR) measurements show a drop in the vibron frequency around 300 GPa [C.-S. Zha et al. Phys. Rev. Lett. 108 146402 (2012)] which is consistent with our prediction of a new stable molecular phase under these conditions.

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