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  • Letter

Generic rules for achieving room-temperature superconductivity in ternary hydrides with clathrate structures

Liangliang Liu1,2,*, Feng Peng3,*, Peng Song1,4, Xiaohan Liu1,2, Liying Zhang1,2, Xiaowei Huang1, Chunyao Niu5, Chengyan Liu2, Weifeng Zhang2 et al.

Yu Jia1,2,5,† and Zhenyu Zhang6,‡

  • 1Key Laboratory for Special Functional Materials of Ministry of Education, School of Materials Science and Engineering, Henan University, Kaifeng 475004, China
  • 2Joint Center for Theoretical Physics, Henan University, Kaifeng 475004, China
  • 3College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China
  • 4The Grainger College of Engineering, University of Illinois at Urbana-Champaign, Lincoln Hall, 702 S. Wright St., Urbana, Illinois 61801, USA
  • 5International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou 450001, China
  • 6International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at Microscale (HFNL), University of Science and Technology of China, Hefei, Anhui 230026, China

  • *These authors contributed equally to this work.
  • †Corresponding author: jiayu@zzu.edu.cn
  • ‡Corresponding author: zhangzy@ustc.edu.cn
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Phys. Rev. B 107, L020504 – Published 17 January, 2023

DOI: https://doi.org/10.1103/PhysRevB.107.L020504

Abstract

The discovery of superconductors with higher superconducting transition temperatures (Tc's) at ambient physical conditions is a perpetual drive in fundamental studies and for practical applications. Here we conceptualize two generic rules for achieving this goal surrounding metal hydride superconductors. Rule 1: the metal skeletons should be composed of elements with an effective valency of 3 for efficient electron donation to hydrogen. Rule 2: the fractional occupancy of the metal ions should be ∼0.4 for maximal chemical squeezing on hydrogen. Guided by these rules, and based on first-principles approaches, we predict a collection of new hydride superconductors, including the representative examples of CaHfH12, with Tc of ∼360 K at 300 GPa, and CaZrH12, with Tc of ∼290 K at 200 GPa. These findings are expected to be instrumental in predictive discoveries of new high-Tc hydride superconductors at lower pressures.

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Phys. Rev. B 107, L020504– Published 17 January, 2023
  • Received 23 June 2022
  • Revised 4 January 2023
  • Accepted 9 January 2023
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