4.6 Article

High-temperature superconducting ternary Li-R-H superhydrides at high pressures (R = Sc, Y, La)

Journal

PHYSICAL REVIEW B
Volume 106, Issue 2, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.106.024519

Keywords

-

Funding

  1. National Key Research and Development Program of China [2021YFA1400203]
  2. Major Program of the National Natural Science Foundation of China [52090024]
  3. National Natural Science Foundation of China [12074138, 11874175, 11874176]
  4. China Postdoctoral Science Foundation [2020M681032, 2021T140264]
  5. Strategic Priority Research Program of Chinese Academy of Sciences [XDB33000000]

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Compressed clathrate superhydrides are promising candidates for room-temperature superconductors. Recent studies have identified several ternary superhydrides with high-temperature superconductivity.
Compressed clathrate superhydrides have been the most promising candidates for room-temperature superconductors since the theory-oriented findings of CaH6, YH9, LaH10 et. al., where the hydrogen clathrate framework was believed to play a critical role in improving superconductivity. Recently, a ternary superhydride of Li2MgH16 was predicted to be a hot superconductor with a theoretical T-c value up to 473 K at 250 GPa, although it exhibits the metastable feature under high pressure. With the aim of seeking thermodynamically stable ternary clathrate superhydrides, by exploring the high-pressure phase diagram of the Li-R-H (R = Sc, Y, and La) systems at 300 GPa, we identified several thermodynamically ternary superhydrides with high-temperature superconductivity. Among these predicted stable structures, as a result of extensive simulations, clathrate structured Li2YH17 and Li2LaH17 are predicted to be high-temperature superconductors with a superconducting critical temperature (T-c) up to 108 and 156 K, at 200 and 160 GPa, respectively. Interestingly, a superhydride, Immm-Li2ScH20, with mixed molecular and atomic hydrogen, is predicted to possess a high T-c of 242 K at 300 GPa. The present results may stimulate the future experiment for the investigation of structural, electronic, and superconducting properties of metal-doped rare-earth superhydrides, which thus help the further design and discovery of superconducting clathrate superhydrides.

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