Potential high-Tc superconductors in the ternary Ce/Th-Sc-H system under pressure
Guanlin Li, Zihao Huo, Guiyan Dong, Tiancheng Ma, Hao Ma, Qiwen Jiang, Fubo Tian, Defang Duan
DOI 10.1103/2pv4-zcym · Physical Review B
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Abstract
The recent discovery of high-pressure hydrides has revealed superconducting critical temperatures (Tc) surpassing 200 K above 150 GPa, advancing the pursuit of room-temperature superconductivity. Although ongoing research aims to elevate the Tc in these systems further, addressing the challenges associated with their high-pressure synthesis remains an essential task. Inspired by the recent prediction of high-temperature superconductivity in LaSc2H24, we explore its isostructural counterparts CeSc2H24 and ThSc2H24 using ab initio methods. Our calculations reveal that chemical substitution of La with Ce or Th substantially lowers the stabilization pressure. Specifically, the Ce and Th variants are found to be thermodynamically stable above 185 and 200 GPa, respectively, compared to 242 GPa for LaSc2H24. Harmonic calculations yield Tc values of 204 K at 200 GPa for CeSc2H24 and 230 K at 210 GPa for ThSc2H24. Notably, when anharmonic effects are included for CeSc2H24, it reduces its dynamic stability pressure to 100 GPa while retaining a high Tc of 216 K. The crucial synergy between chemical precompression mediated by delocalized f electrons, which substantially reduces the stabilization pressure, and the inclusion of anharmonic quantum nuclear effects, which provides a more precise physical description leading to a further dramatic reduction of the dynamic stability pressure, is essential for accurately predicting the high-Tc superconductivity in these hydrides at experimentally relevant pressures. Our results establish a foundation for targeted exploration of high-Tc superconductors under milder experimental conditions.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CeSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 204 | 200 GPa | unknown |
| ThSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 230 | 210 GPa | unknown |
| CeSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 216 | 100 GPa | unknown |
| LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 339 | 290 GPa | unknown |
| LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 316 | 167 GPa | unknown |
| LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 298 | 255 GPa | onset |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 150 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 255 | 180 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 224 | 166 GPa | unknown |
| YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 243 | 201 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 215 | 172 GPa | unknown |
| LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 80 GPa | unknown |
| ThBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 113 | 7 GPa | unknown |
| YLu3H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 288 | 110 GPa | unknown |
| LaTh3H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 198 | 50 GPa | unknown |
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