Metal-insulator transition, and superconducting and superionic states in a pressure-stabilized lithium-indium electride

Abstract

Recently, electrides have received great attention because of their unique electronic, structural, and electron-phonon coupling behaviors, which are mainly attributed to the localizations of nonbound electrons at crystalline interstitial regions. Here, we propose several stable exotic Li-In compounds under pressures based on the crystal structure predictions and first-principles calculations. We identify a Li7In compound with electride characters, which transitions from a metallic state into an insulating state with increasing pressure due to the orbital overlapping and electron localization. Li7In is also calculated to have a superconducting transition temperature of 7.33 K at 60 GPa. Moreover, superionic states are found in Li4In and Li7In at high temperatures with diffused lithium atoms. It is remarkable to observe the coexistence behavior of superconducting, insulating, and superionic states within a single electride system. Our results enrich the high-pressure phase diagram of Li-In alloys and provide theoretical support for subsequent experiments.

Source-reported materials — not catalogue approval

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