Superconducting incommensurate host-guest phases in compressed elemental sulfur

Jack Whaley-Baldwin; Michael Hutcheon; Chris J. Pickard

doi:10.1103/PhysRevB.103.214111

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Superconducting incommensurate host-guest phases in compressed elemental sulfur

Jack Whaley-Baldwin, Michael Hutcheon, Chris J. Pickard

DOI 10.1103/PhysRevB.103.214111 · Physical Review B

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Abstract

We use density functional theory (DFT) and structure searching methods to show that the ground state of elemental sulfur is a barium-IVa type incommensurate host-guest (HG) phase between 386 and 679 GPa, becoming the first group-VI element predicted to possess such a structure. Within the HG phase, sulfur undergoes a series of transitions in which adjacent guest chains are not aligned but rather offset by different amounts, which can be described as a rearrangement of the stacking order of the chains. We show that these chain rearrangements are intimately coupled to modulations of the host and guest atoms, which prove crucial to stabilizing the HG structure. Unlike the high-pressure HG phases of other elements, sulfur does not exhibit interstitial charge localization, and instead features strongly localized “voids” that are depleted of electronic charge. Prior to adopting the HG structure, we predict that sulfur possesses an orthorhombic structure of Fdd2 symmetry. We calculate the superconducting critical temperatures of these newly discovered phases, and we show that Tc is expected to peak between 24.8 and 28.2 K at 271 GPa.