Abstract

The group-VI chalcogen sulfur has long been renowned for its structural diversity in virtually every pressure and temperature regime it has been studied. Here, I present eight new phases of solid-state elemental sulfur at multi-megabar pressures, obtained from an ab-inito random structure search (AIRSS). These new phases have fascinating structural and electronic properties, and range from superconducting with a near-record Tc among the elements, to completely non-superconducting with significant charge localisation. Amongst the newly discovered structures is an incommensurate host-guest (HG) phase of the Barium-IV type, which lies within experimentally accessible pressures, and to which we devote significant discussion.

Associated Publications:

“Superconducting incommensurate host-guest phases in compressed elemental sulfur.” J. Whaley-Baldwin, Michael Hutcheon and Chris J. Pickard. Phys. Rev. B 103 , 214111 (2021). (arXiv : 2107.04397)

“Sulfur at Terapascal Pressures.” J. Whaley-Baldwin and Chris J. Pickard. (not yet published)