Pressure Stabilized Lithium-Aluminum Compounds with Both Superconducting and Superionic Behaviors

Abstract

Superconducting and superionic behaviors have physically intriguing dynamic properties of electrons and ions, respectively, both of which are conceptually important and have great potential for practical applications. Whether these two phenomena can appear in the same system is an interesting and important question. Here, using crystal structure predictions and first-principle calculations combined with machine learning, we identify several stable Li-Al compounds with electride behavior under high pressure, and we find that the electronic density of states of some of the compounds has characteristics of the two-dimensional electron gas. Among them, we estimate that Li_{6}Al at 150GPa has a superconducting transition temperature of around 29K and enters a superionic state at a high temperature and wide pressure range. The diffusion in Li_{6}Al is found to be affected by an electride and attributed to the atomic collective motion. Our results indicate that alkali metal alloys can be effective platforms to study the abundant physical properties and their manipulation with pressure and temperature.