Superconducting dense lithium-based germanides with electride states
Qianyi Wang, Jiahui Wei, Ting Zhong, Jiance Sun, Bo Gao, Li Zhu, Hanyu Liu, Shoutao Zhang
DOI 10.1103/PhysRevB.110.144523 · Physical Review B
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Abstract
Lithium-based electrides with interstitial anionic electrons (IAEs) have recently garnered a great deal of attention, since these materials were found to host intriguing properties such as multiple IAE arrangements and potential superconductivity. In this study, we here conducted comprehensive simulations on the pressure-induced stable Li-abundant germanides leveraging the advanced first-principles structure predictions. As a consequence, our simulations identified several metallic Li-Ge electride phases with robust stability, i.e., Li5Ge, Li6Ge, Li7Ge, Li8Ge, and Li10Ge. Strikingly, the evolution from connected one-dimensional (1D) to zero-dimensional (0D) electride states of Li5Ge was identified concurrent with an orthorhombic Cmcm to triclinic C2/c phase transition on account of compression-induced volume reduction, whereas Li10Ge possesses the unusual coexistent 0D and 1D IAEs. Electron-phonon coupling (EPC) calculations uncover that the superconductivity of Cmcm Li5Ge is superior to that of C2/c Li5Ge at 50 GPa, which is due to the larger EPC strength, higher density of states at the Fermi level, and more pronounced softened phonon modes of Cmcm Li5Ge. Remarkably, Li10Ge was calculated to have the highest superconducting critical temperature (Tc) of 8.5 K below 50 GPa compared to other lithium-carbon family electrides, which is ascribed to the fact that the Li 2p electron states near the Fermi energy are strongly coupled with phonon modes associated with the vibrations of Li atoms. Our findings provide insights into lithium-bearing electride systems with implications for the pursuit of distinguished electride superconductors.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li5Ge Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 50 GPa | unknown |
| Li5Ge Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 50 GPa | unknown |
| Li10Ge Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.5 | 50 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 155 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 |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 255 | 188 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 |
| Li5He2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26 | 210 GPa | unknown |
| Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 48.3 | 210 GPa | unknown |
| Li6C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10 | 80 GPa | unknown |
| Li5Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 1.1 | Pressure unresolved | unknown |
| Li5Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7.2 | 100 GPa | unknown |
| Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.7 | 95 GPa | unknown |
| Ge Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5 | Pressure not reported | unknown |
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