Monserrat, Bartomeu and Drummond, Neil David and Dalladay-Simpson, Philip and Howie, Ross and Lopez Rios, Pablo and Gregoryanz, Eugene and Pickard, C. J. and Needs, Richard (2018) Structure and metallicity of phase V of hydrogen. Physical review letters, 120 (25): 255701. ISSN 1079-7114
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Abstract
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of pressure shows decreasing Raman activity and darkening of the sample, which suggests band-gap closure and impending molecular dissociation, but no definite conclusions could be reached. Furthermore, the available data is insufficient to determine the structure of phase V, which remains unknown. Introducing saddle-point ab initio random structure searching (sp-AIRSS), we find several new structural candidates of hydrogen which could describe the observed properties of phase V. We investigate hydrogen metallisation in the proposed candidate structures, and demonstrate that smaller band gaps are associated with longer bond lengths. We conclude that phase V is a stepping stone towards metallisation.