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Research Article

Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure

Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, and Russell J. Hemley
  1. aGeophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015;
  2. bDepartment of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853;
  3. cLaboratory of Atomic and Solid State Physics, Cornell University, Ithaca, NY 14853;
  4. dDepartment of Civil and Environmental Engineering, The George Washington University, Washington, DC 20052;
  5. eSchool of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853

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PNAS July 3, 2017 114 (27) 6990-6995; first published June 19, 2017; https://doi.org/10.1073/pnas.1704505114
Hanyu Liu
aGeophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015;
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Ivan I. Naumov
aGeophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015;
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Roald Hoffmann
bDepartment of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853;
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N. W. Ashcroft
cLaboratory of Atomic and Solid State Physics, Cornell University, Ithaca, NY 14853;
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Russell J. Hemley
dDepartment of Civil and Environmental Engineering, The George Washington University, Washington, DC 20052;
eSchool of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853
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  • For correspondence: rhemley@gwu.edu
  1. Contributed by Russell J. Hemley, May 5, 2017 (sent for review March 20, 2017; reviewed by Panchapakesan Ganesh, Jeffrey M. McMahon, and Dimitrios Papaconstantopoulos)

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Significance

Theoretical predictions and subsequent experimental observations of high-temperature superconductivity in dense hydrogen-rich compounds have reinvigorated the field of superconductivity. A systematic computational study of the hydrides of lanthanum and yttrium over a wide composition range reveals hydrogen-rich structures with intriguing electronic properties under pressure. Electron–phonon coupling calculations predict the existence of new superconducting phases, some exhibiting superconductivity in the range of room temperature. Moreover, the calculated stabilities indicate the materials could be synthesized at pressures that are currently accessible in the laboratory. The results open the prospect for the design, synthesis, and recovery of new high-temperature superconductors with potential practical applications.

Abstract

A systematic structure search in the La–H and Y–H systems under pressure reveals some hydrogen-rich structures with intriguing electronic properties. For example, LaH10 is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH8 a C2/m space group structure. Phonon calculations indicate both are dynamically stable; electron phonon calculations coupled to Bardeen–Cooper–Schrieffer (BCS) arguments indicate they might be high-Tc superconductors. In particular, the superconducting transition temperature Tc calculated for LaH10 is 274–286 K at 210 GPa. Similar calculations for the Y–H system predict stability of the sodalite-like fcc YH10 and a Tc above room temperature, reaching 305–326 K at 250 GPa. The study suggests that dense hydrides consisting of these and related hydrogen polyhedral networks may represent new classes of potential very high-temperature superconductors.

  • high pressure
  • superconductivity
  • hydrides
  • structure search

Footnotes

  • ↵1To whom correspondence should be addressed. Email: rhemley{at}gwu.edu.
  • Author contributions: H.L. and R.J.H. designed research; H.L., I.I.N., R.H., N.W.A., and R.J.H. analyzed data; and H.L., I.I.N., R.H., N.W.A., and R.J.H. wrote the paper.

  • Reviewers: P.G., Oak Ridge National Laboratory; J.M.M., Washington State University; and D.P., George Mason University.

  • The authors declare no conflict of interest.

  • This article contains supporting information online at www.pnas.org/lookup/suppl/doi:10.1073/pnas.1704505114/-/DCSupplemental.

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High-Tc superconductivity in La and Y hydrides
Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, Russell J. Hemley
Proceedings of the National Academy of Sciences Jul 2017, 114 (27) 6990-6995; DOI: 10.1073/pnas.1704505114

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High-Tc superconductivity in La and Y hydrides
Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, Russell J. Hemley
Proceedings of the National Academy of Sciences Jul 2017, 114 (27) 6990-6995; DOI: 10.1073/pnas.1704505114
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Proceedings of the National Academy of Sciences: 114 (27)
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