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The metallization and superconductivity of dense hydrogen sulfide

Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger atomic core difference between H and S. Metallization is yet achieved for water ice, but it was established for H2S above 96 GPa. However, the metallic structure of H2S remains elusive, greatly impeding the understanding of its metallicity and the potential superconductivity. We have performed an extensive structural study on solid H2S under high pressures through unbiased first-principles structure predictions based on swarm intelligence. Besides the findings of best-known candidate structures for nonmetallic phases IV and V, we are able to establish stable metallic structures violating an earlier proposal of elemental decomposition into sulfur and hydrogen [PRL 85, 1254 (2000)]. Our study unraveled a superconductive potential of metallic H2S with an estimated maximal transition temperature of ~ 80 K at 160 GPa, higher than those predicted for most archetypal hydrogen-containing compounds (e.g., SiH4 and GeH4, etc).