Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure

Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald; Ashcroft, N. W.; Hemley, Russell J.

doi:10.1073/pnas.1704505114

Title: Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure

Journal Article · Mon Jun 19 00:00:00 EDT 2017 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1704505114· OSTI ID:1367773

Liu, Hanyu ^[1]; Naumov, Ivan I. ^[1]; Hoffmann, Roald ^[2]; Ashcroft, N. W. ^[3]; Hemley, Russell J. ^[4]

Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015,
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853,
Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, NY 14853,
Department of Civil and Environmental Engineering, The George Washington University, Washington, DC 20052,, School of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853

In this paper, 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-T_c superconductors. In particular, the superconducting transition temperature T_c 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 T_c above room temperature, reaching 305–326 K at 250 GPa. Finally, the study suggests that dense hydrides consisting of these and related hydrogen polyhedral networks may represent new classes of potential very high-temperature superconductors.

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Research Organization:: Carnegie Inst. of Washington, Washington, DC (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0001057; NA0002006

OSTI ID:: 1367773

Alternate ID(s):: OSTI ID: 1465964

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Vol. 114 Journal Issue: 27; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 506 works

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Title: Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure