Potential high-Tc superconductivity in CaYH12 under pressure
Xiaowei Liang, Aitor Bergara, Linyan Wang, Bin Wen, Zhisheng Zhao, Xiang-Feng Zhou, Julong He, Guoying Gao, Yongjun Tian
DOI 10.1103/PhysRevB.99.100505 · Physical Review B
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Abstract
The high-pressure phases and superconductivity of CaYH12 have been explored by using a particle swarm optimization structure prediction methodology in combination with first-principles calculations. Our results show that CaYH12 becomes stable with a cubic Fd3¯m structure above 170 GPa, where metal atoms form body-centered-cubic (bcc) lattices and hydrogens occupy all the tetrahedral interstices of these bcc lattices, completing sodalitelike cages. The electron-phonon coupling calculations indicate that the Fd3¯m structure is a potential high-temperature superconductor, with a calculated Tc of 258 K at 200 GPa. Our current study provides a possibility for searching new high-Tc superconductors in ternary hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaYH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 258 | 200 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 235 | 150 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 264 | 120 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 286 | 210 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 326 | 250 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 303 | 400 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 260 | 190 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 250 | 170 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 204 | Pressure not reported | unknown |
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