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

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, LaH 10 is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH 8 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 LaH 10 is 274–286 K at 210 GPa. Similar calculations for the Y–H system predict stability of the sodalite-like fcc YH 10 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.
Authors:
 [1] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
  2. Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology
  3. Cornell Univ., Ithaca, NY (United States). Lab. of Atomic and Solid State Physics
  4. George Washington Univ., Washington, DC (United States). Dept. of Civil and Environmental Engineering; Cornell Univ., Ithaca, NY (United States). School of Applied and Engineering Physics
Publication Date:
Grant/Contract Number:
SC0001057; NA0002006
Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 114; Journal Issue: 27; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Research Org:
Carnegie Inst. of Washington, Washington, DC (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; high pressure; superconductivity; hydrides; structure search
OSTI Identifier:
1367773
Alternate Identifier(s):
OSTI ID: 1465964

Liu, Hanyu, Naumov, Ivan I., Hoffmann, Roald, Ashcroft, N. W., and Hemley, Russell J.. Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure. United States: N. p., Web. doi:10.1073/pnas.1704505114.
Liu, Hanyu, Naumov, Ivan I., Hoffmann, Roald, Ashcroft, N. W., & Hemley, Russell J.. Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure. United States. doi:10.1073/pnas.1704505114.
Liu, Hanyu, Naumov, Ivan I., Hoffmann, Roald, Ashcroft, N. W., and Hemley, Russell J.. 2017. "Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure". United States. doi:10.1073/pnas.1704505114.
@article{osti_1367773,
title = {Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure},
author = {Liu, Hanyu and Naumov, Ivan I. and Hoffmann, Roald and Ashcroft, N. W. and Hemley, Russell J.},
abstractNote = {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-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. 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.},
doi = {10.1073/pnas.1704505114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 27,
volume = 114,
place = {United States},
year = {2017},
month = {6}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865