High-Tc superconductivity in squeezed cubic CSeH6 and C2TeH8 ternary polyhydrides
Shoutao Zhang, Hong Yu, Jiahui Wei, Ting Zhong, Jiance Sun, Qianyi Wang, Lulu Liu, Haiyang Xu, Jiangang Ma, Hanyu Liu
DOI 10.1103/PhysRevB.109.174507 · Physical Review B
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Abstract
The recent discovery of high-temperature superconductivity in hydrogen-based compounds under pressure has fueled the hope for the exploration of hydrides with high critical temperatures (Tc). In this work, we systematically investigated pressure-stabilized ternary C-Se-H and C-Te-H compounds using the state-of-the-art structure prediction approach in combination with first-principles calculations. As a result, our simulations identified two cubic phases (CSeH6 and C2TeH8) with a metastable stability feature. Fd−3m-structured CSeH6 adopted a diamond-type host Se framework with an embedded guest CH6 covalent octahedron, and C2TeH8 with Fm−3m symmetry adopted a face-centered cubic arrangement of H8 cubes, which are interlinked by a molecular unit CH4 tetrahedron. Electron-phonon coupling simulations reveal that CSeH6 has high-temperature superconductivity with a Tc of 80.6 K at 250 GPa. This high superconductivity could be attributed to the fact that the C 2p, Se 4p, and H 1s electron states near the Fermi energy couple with high-frequency H-associated phonons. Furthermore, C2TeH8 was estimated to have an even higher Tc of 151.4 K at 300 GPa due to the large average phonon frequency and the strong coupling between C- and H-derived optical phonons and electrons (C 2p, Te 5p, and H 1s) near the Fermi level. The present results shed light on the future exploration of high-temperature superconductivity among multinary hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CSeH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80.6 | 250 GPa | unknown |
| C2TeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 151.4 | 300 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 210 | 160 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 |
| LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 80 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 473 | 250 GPa | unknown |
| HfH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 213 | 250 GPa | unknown |
| (La,Al)H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 223 | 164 GPa | unknown |
| Mg2IrH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 160 | Pressure unresolved | unknown |
| C2S3H4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 47.4 | 300 GPa | unknown |
| CH10S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 125 | 300 GPa | unknown |
| CSH48 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 156 | 300 GPa | unknown |
| H3S0.917C0.083 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 189 | 300 GPa | unknown |
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