Lithium-bismuth compounds with superconducting and superionic states at high pressure
Pei Zhou, Yang Ni, Junjie Wang, Yu Han, Yuhang Li, Qing Lu, Zhongwei Zhang, Xiaomeng Wang, Jian Sun
DOI 10.1103/PhysRevB.111.134109 · Physical Review B
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Abstract
Lithium-rich compounds offer exciting opportunities to explore novel high-pressure phenomena, with their structural, electronic, superconducting, and superionic behaviors attracting increasing attention. Here, using crystal structure prediction and first-principles calculations, we identify three stable Li-Bi compounds at high pressure, including Fm−3m Li3Bi, R−3m Li4Bi, and P6/mmm Li5Bi. Notably, Li4Bi and Li5Bi are identified as electrides, exhibiting metallic characteristics with significant contributions from Li and interstitial quasiatoms near the Fermi level. Electron-phonon coupling simulations predict superconducting transition temperatures of 5.8 K for Li4Bi and 6.5 K for Li5Bi at 100 GPa. High-temperature molecular dynamics simulations reveal superionic behavior in Li4Bi at 2400 K and 100 GPa, driven by cross-layer lithium diffusion, with further heating leading to a liquid phase transition. In contrast, Li3Bi is a pressure-tunable semiconductor, with an indirect band gap increasing from 0.73 eV at 50 GPa to 0.98 eV at 150 GPa. This study reveals the diverse physical properties of lithium-bismuth compounds under high pressures and provides a foundation for exploring their potential applications.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li4Bi Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.8 | 100 GPa | unknown |
| Li5Bi Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 6.5 | 100 GPa | unknown |
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