Abstract
Solid hydrogen sulfide is a typical molecular crystal, but its stability under pressure remains controversial. In particular, the recent experimental discovery of high-pressure superconductivity at 190 K in an sample (arXiv:1412.0460) inspired efforts to revalidate this controversial issue, the pressure at which decomposes and the resultant decomposition products urgent need to be evaluated. In this paper we performed an extensive structural study on different stoichiometries of HnS with under high pressure using ab initio calculations. Our results show that is stable below 43 GPa and at elevated pressure it decomposes into and sulfur. is stable at least up to 300 GPa, while other H-rich compounds, including , and , are unstable in the pressure range of this study.
- Received 13 January 2015
- Revised 30 March 2015
DOI:https://doi.org/10.1103/PhysRevB.91.180502
©2015 American Physical Society