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Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity

Feng Peng, Ying Sun, Chris J. Pickard, Richard J. Needs, Qiang Wu, and Yanming Ma
Phys. Rev. Lett. 119, 107001 – Published 8 September 2017
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Abstract

Room-temperature superconductivity has been a long-held dream and an area of intensive research. Recent experimental findings of superconductivity at 200 K in highly compressed hydrogen (H) sulfides have demonstrated the potential for achieving room-temperature superconductivity in compressed H-rich materials. We report first-principles structure searches for stable H-rich clathrate structures in rare earth hydrides at high pressures. The peculiarity of these structures lies in the emergence of unusual H cages with stoichiometries H24, H29, and H32, in which H atoms are weakly covalently bonded to one another, with rare earth atoms occupying the centers of the cages. We have found that high-temperature superconductivity is closely associated with H clathrate structures, with large H-derived electronic densities of states at the Fermi level and strong electron-phonon coupling related to the stretching and rocking motions of H atoms within the cages. Strikingly, a yttrium (Y) H32 clathrate structure of stoichiometry YH10 is predicted to be a potential room-temperature superconductor with an estimated Tc of up to 303 K at 400 GPa, as derived by direct solution of the Eliashberg equation.

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  • Received 11 May 2017

DOI:https://doi.org/10.1103/PhysRevLett.119.107001

© 2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Feng Peng1,2,3, Ying Sun3, Chris J. Pickard4, Richard J. Needs5, Qiang Wu6, and Yanming Ma3,7,*

  • 1Beijing Computational Science Research Center, Beijing 10084, China
  • 2College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China and Henan Key Laboratory of Electromagnetic Transformation and Detection, Luoyang 471022, China
  • 3State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
  • 4Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom and Advanced Institute for Materials Research, Tohoku University, 2–1–1 Katahira, Aoba, Sendai 980-8577, Japan
  • 5Theory of Condensed Matter Group, Cavendish Laboratory, JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom
  • 6National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China
  • 7International Center of Future Science, Jilin University, Changchun 130012, China

  • *mym@jlu.edu.cn

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Issue

Vol. 119, Iss. 10 — 8 September 2017

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