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      Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity

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          Abstract

          The high pressure structures, metallization, and superconductivity of recently synthesized H 2-containing compounds (H 2S) 2H 2 are elucidated by ab initio calculations. The ordered crystal structure with P1 symmetry is determined, supported by the good agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. The Cccm structure is favorable with partial hydrogen bond symmetrization above 37 GPa. Upon further compression, H 2 molecules disappear and two intriguing metallic structures with R3m and Im-3 m symmetries are reconstructive above 111 and 180 GPa, respectively. The predicted metallization pressure is 111 GPa, which is approximately one-third of the currently suggested metallization pressure of bulk molecular hydrogen. Application of the Allen-Dynes-modified McMillan equation for the Im-3 m structure yields high T c values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H 2-rich van der Waals compounds and MH 3 type hydride thus far.

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          Most cited references 31

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          Generalized Gradient Approximation Made Simple.

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            Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

            Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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              Hydrogen dominant metallic alloys: high temperature superconductors?

               N W Ashcroft (2004)
              The arguments suggesting that metallic hydrogen, either as a monatomic or paired metal, should be a candidate for high temperature superconductivity are shown to apply with comparable weight to alloys of metallic hydrogen where hydrogen is a dominant constituent, for example, in the dense group IVa hydrides. The attainment of metallic states should be well within current capabilities of diamond anvil cells, but at pressures considerably lower than may be necessary for hydrogen.
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                Author and article information

                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group
                2045-2322
                10 November 2014
                2014
                : 4
                Affiliations
                [1 ]State Key Laboratory of Superhard Materials, College of physics, Jilin University , Changchun, 130012, P. R. China
                [2 ]State Key Laboratory of Supramolecular Structure and Materials, Jilin University , Changchun, 130012, P. R. China
                srep06968
                10.1038/srep06968
                4225546
                25382349
                Copyright © 2014, Macmillan Publishers Limited. All rights reserved

                This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder in order to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/

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