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Cubic H 3 S around 200 GPa: An atomic hydrogen superconductor stabilized by sulfur

2015; American Physical Society; Volume: 91; Issue: 18 Linguagem: Inglês

10.1103/physrevb.91.184511

1550-235X

D. A. Papaconstantopoulos, Bern Klein, Michael J. Mehl, Warren E. Pickett,

Inorganic Fluorides and Related Compounds

The multiple scattering-based theory of Gaspari and Gyorffy for the electron-ion matrix element in close packed metals is applied to Im-3m H3S, which has been predicted by Duan {\it et al.} and Bernstein {\it et al} to be the stable phase at this stoichiometry around 190 GPa, thus is the leading candidate to be the phase observed to superconduct at 190K by Drozdov, Eremets, and Troyan. The nearly perfect separation of vibrational modes into those of S and of H character provides a simplification that enables identification of contributions of the two atoms separately. The picture that arises is basically that of superconducting atomic H stabilized by strong covalent mixing with S 3p and "3d" character. The reported isotope shift is much larger than the theoretical one,suggesting there is large anharmonicity in the H vibrations. Given the relative unimportance of sulfur, hydrides of lighter atoms at similarly high pressures may also lead to high temperature superconductivity.