Predicted superconductivity and superionic state in the electride Li$_5$N under high pressure (2205.15002v3)

Abstract: 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 Li$_5$N 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 Li$_5$N 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. Aditionally, we find that its superconducting transition temperature decreases continuously with increasing pressure, contrary to the behavior of most high-pressure superconducting materials. Its superconducting transition temperature reaches the highest among all known electride at 150 GPa (Tc = 48.97 K). Besides, Li$_5$N 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.