Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system

Ion Errea (), Matteo Calandra (), Chris J. Pickard, Joseph R. Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma and Francesco Mauri ()
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Ion Errea: Fisika Aplikatua 1 Saila, EUITI Bilbao, University of the Basque Country (UPV/EHU), Rafael Moreno “Pitxitxi” Pasealekua 3
Matteo Calandra: IMPMC, UMR CNRS 7590, Sorbonne Universités – UPMC Université Paris 06, MNHN, IRD
Chris J. Pickard: University of Cambridge
Joseph R. Nelson: Theory of Condensed Matter Group, Cavendish Laboratory
Richard J. Needs: Theory of Condensed Matter Group, Cavendish Laboratory
Yinwei Li: School of Physics and Electronic Engineering, Jiangsu Normal University
Hanyu Liu: Geophysical Laboratory, Carnegie Institution of Washington
Yunwei Zhang: State Key Laboratory of Superhard Materials, Jilin University
Yanming Ma: State Key Laboratory of Superhard Materials, Jilin University
Francesco Mauri: IMPMC, UMR CNRS 7590, Sorbonne Universités – UPMC Université Paris 06, MNHN, IRD

Nature, 2016, vol. 532, issue 7597, 81-84

Abstract: Ab initio calculations are used to determine the contribution of quantum fluctuations to the crystal structure of the high-pressure superconducting phase of H3S and D3S; the quantum nature of the proton is found to fundamentally change the superconducting phase diagram of H3S.

Date: 2016
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DOI: 10.1038/nature17175

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