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Formation and superconducting properties of predicted ternary hydride ScYH6 under pressures
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  • Yongkai Wei,
  • Lei Kang,
  • Jiaonan Yuan,
  • guangfu ji,
  • Dong-qing Wei
Yongkai Wei
Henan University of Technology
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Lei Kang
Guangdong Pharmaceutical University
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Jiaonan Yuan
Henan University of Technology
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guangfu ji
Institute of Fluid Physics, Chinese Academy of Engineering Physics
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Dong-qing Wei
Shanghai Jiao Tong University
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Abstract

Ternary metal hydrides play an essential role in the search for conventional high-temperature superconductors because they can be synthesized under mild condition and recovered at ambient pressure. It has been widely accepted that the electronic structure, metallization pressure and superconducting behavior of binary hydrides can be adjusted effectively by doping, replacing or introducing a new element. In this work, yttrium hydrides were chosen as parent hydrides while scandium was considered as the doped element to perform systematical crystal structure searches on the Sc-Y-H system under pressure. A new ternary hydride ScYH6 was found according to PSO calculations, and it presents high symmetric character below 150 GPa with a Pm-3 structure (cP8), then a P4/mmm phase (tP8) becomes favorable from 150 GPa. Importantly, cP8-ScYH6 is dynamically stable under pressure as low as 0.01 GPa with a Tc of 32.110 K for Coulomb pseudopotential μ∗=0.13, indicating ternary hydrides are promising candidates in the search for superconductors which can be synthesized under mild conditions in hydrogen-rich materials. The analysis through “triangle straight-line method” (TSLM) compared with enthalpy difference calculations showed the most reasonable synthesis pathway of ScYH6 is in the whole studied pressure range. The Tc of ScYH6 takes a linear relationship with pressure up to 52.907 K under 200 GPa. The lattice dynamical calculations demonstrate the H atoms in both cP8 and tP8 structures make crucial contributions to the superconducting behavior of ScYH6. These findings can further reveal the influence of doping, replacing and introducing new element on superconducting behavior of binary hydrides.

Peer review status:Published

13 Jun 2020Submitted to International Journal of Quantum Chemistry
15 Jun 2020Submission Checks Completed
15 Jun 2020Assigned to Editor
07 Jul 2020Reviewer(s) Assigned
27 Jul 2020Review(s) Completed, Editorial Evaluation Pending
27 Jul 2020Editorial Decision: Revise Minor
06 Aug 20201st Revision Received
07 Aug 2020Submission Checks Completed
07 Aug 2020Assigned to Editor
07 Aug 2020Reviewer(s) Assigned
10 Aug 2020Review(s) Completed, Editorial Evaluation Pending
11 Aug 2020Editorial Decision: Accept
09 Sep 2020Published in International Journal of Quantum Chemistry on pages e26459. 10.1002/qua.26459