Stabilizing a hydrogen-rich superconductor at 1 GPa by charge transfer modulated virtual high-pressure effect
Miao Gao, Peng-Jie Guo, Huan-Cheng Yang, Xun-Wang Yan, Fengjie Ma, Zhong-Yi Lu, Tao Xiang, Hai-Qing Lin
DOI 10.1103/PhysRevB.107.L180501 · Physical Review B
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Abstract
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as H3S and LaH10. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge. Based on the density-functional theory calculations, we give the first example that the structure of hydride CaBH5 predicted above 280 GPa can maintain its dynamical stability with pressure down to 1 GPa, by modulating the charge transfer from metal atoms to hydrogen atoms via the replacement of Ca with alkali metal atoms, e.g., Cs, in which the [BH5]2− anion shrinks along c axis and expands in the ab plane, experiencing an anisotropic virtual high pressure. This mechanism, namely charge transfer modulated virtual high-pressure effect, plays a vital role in enhancing the structural stability and leading to the reemergence of ambient-pressure-forbidden [BH5]2− anion around 1 GPa in CsBH5. Moreover, we find that CsBH5 is a strongly coupled superconductor, with transition temperature as high as 98 K, well above the liquid-nitrogen temperature. Our findings provide a novel mechanism to reduce the critical pressure required by hydrogen-rich compound without changing its crystal structure, and also shed light on searching ambient-pressure high-temperature superconductivity in metal borohydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaBH5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| CsBH5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 98 | 1 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| RbH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 115 | 50 GPa | unknown |
| NaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 279 | 100 GPa | unknown |
| CeH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 115 | 100 GPa | unknown |
| CeH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 57 | 100 GPa | unknown |
| H6SCl Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 155 | 90 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 470 | 250 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 140 | 12 GPa | unknown |
| Li2BH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | 100 GPa | unknown |
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