Pressure-stabilized electride Li10Si with superconducting and superionic behavior
Qinfang Wang, Wenwen Cui, Weishuo Xu, Kun Gao, Jian Hao, Jingming Shi, Hanyu Liu, Yinwei Li
DOI 10.1103/PhysRevB.110.134114 · Physical Review B
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Abstract
Electrides have attracted increasing interest due to their diversely physical properties, including low work function, high catalytic activity, as well as potential superconductivity. In this work, using first-principles crystal structure prediction method in combination with first-principles calculations, we uncovered seven thermodynamically stable electrides in the electron-rich Li-Si system at a pressure range of 25–100 GPa, namely C2/cLi5Si, CmcmLi6Si, P21/mLi7Si, ImmaLi7Si, C2/cLi8Si, CmcmLi9Si, and I222Li10Si. Among these predicted structures, five of them are superconductor. In particular, the superconducting critical temperature Tc of I222Li10Si was estimated to be approximately 15 K at 95 GPa. Our in-depth analysis shows that this high superconductivity is attributed to the strong coupling between the Li-p electrons and the Li-dominated phonon softening at low frequencies. Additionally, Li10Si undergoes a phase transition from solid state to superionic state at 60 GPa and 850 K, where Si atoms remain fixed to form the lattice, allowing for the diffusion of Li atoms within the interstitial position. Our results reveal the emergence of two distinct dynamic states of superconducting and superionic in this particular system, and the further experimental studies are thus stimulated.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li10Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15 | 95 GPa | unknown |
| Li5Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.56 | 70 GPa | unknown |
| Li7Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.15 | 25 GPa | unknown |
| Li7Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 1.19 | 50 GPa | unknown |
| Li8Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0 | 50 GPa | unknown |
| Li9Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0 | 25 GPa | unknown |
| Li9Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.01 | 50 GPa | unknown |
| Li10Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.67 | 40 GPa | unknown |
| Li10Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 3.39 | 60 GPa | unknown |
| Li10Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 12.07 | 90 GPa | unknown |
| Li10Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 14.72 | 95 GPa | unknown |
| Nb5Ir3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 9.4 | Pressure unresolved | unknown |
| Zr5Sb3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.3 | 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 |
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