Predicted superconductivity and superionic state in the electride Li5N under high pressure

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Original languageEnglish
Article number113012
Journal / PublicationNew Journal of Physics
Issue number11
Online published8 Nov 2022
Publication statusPublished - Nov 2022



Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states. This work uncovers that Li5N as an electride possess four novel physical states simultaneously: electride state, super-coordinated state, superconducting state, and superionic state. By obtaining high-pressure phase diagrams of the Li-N system at 150-350 GPa using a crystal structure search algorithm, we find that Li5N can remain stable as P6/mmm structure and has a 14-fold super-coordination number, as verified by Bader charge and electron localization function analysis. Its superconducting transition temperature reaches the highest at 150 GPa (Tc = 48.97 K). Besides, Li5N exhibits the superionic state at 3000 K, in which N atoms act like solid, while some Li atoms flow like liquid. The above results are further verified at a macroscopic level by using deep learning potential molecular dynamics simulations.

Research Area(s)

  • electride, superconductivity, superionic state

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