First principles study of dense and metallic nitric sulfur hydrides.

ABSTRACT: Studies of molecular mixtures containing hydrogen sulfide (H₂S) could open up new routes towards hydrogen-rich high-temperature superconductors under pressure. H₂S and ammonia (NH₃) form hydrogen-bonded molecular mixtures at ambient conditions, but their phase behavior and propensity towards mixing under pressure is not well understood. Here, we show stable phases in the H₂S-NH₃ system under extreme pressure conditions to 4 Mbar from first-principles crystal structure prediction methods. We identify four stable compositions, two of which, (H₂S) (NH₃) and (H₂S) (NH₃)₄, are stable in a sequence of structures to the Mbar regime. A re-entrant stabilization of (H₂S) (NH₃

SUBMITTER: Li X 

PROVIDER: S-EPMC9814481 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature