High-temperature superconducting ternary Li−R−H superhydrides at high pressures (R=Sc,Y,La)
Ying Sun, Yanchao Wang, Xin Zhong, Yu Xie, Hanyu Liu
DOI 10.1103/PhysRevB.106.024519 · Physical Review B
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Abstract
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 Tc 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,andLa) 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 (Tc) 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 Tc 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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 473 | 250 GPa | unknown |
| Li2YH17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 108 | 200 GPa | unknown |
| Li2LaH17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 156 | 160 GPa | unknown |
| Li2ScH20 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 242 | 300 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 220 | 150 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 220 | 180 GPa | unknown |
| YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 243 | 200 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 250 | 180 GPa | unknown |
| LaBH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 126 | 50 GPa | unknown |
| CaYH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 230 | 180 GPa | unknown |
| Li2ScH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 281 | 230 GPa | unknown |
| Li2YH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 285 | 170 GPa | unknown |
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