As-Li electrides under high pressure: superconductivity, plastic, and superionic states (2205.15004v1)

Abstract: Inorganic electrides are a new class of compounds catering to the interest of scientists due to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence of the shape and distribution of interstitial electrons on physical properties and new forms of physical states are still unknown. In this work, crystal structure search algorithms are employed to explore the possibility of forming new electrides in the As-Li system, where interstitial electrons behave as 1D electron chains (1D electride) in Pmmm phase of AsLi$_7$ and transform into 0D electron clusters (0D electride) in P6/mmm phase at 80 GPa. The P6/mmm phase has relatively high superconductivity at 150 GPa (Tc=38.4K) than classical electrides, even at moderate pressure with Tc=16.6K. The novel superconducting properties are conjectured to be possibly due to three Van Hove singularities at the Fermi level. In addition, a Dirac cone in the band has been observed, expanding the sources of Dirac materials. The survival of AsLi$_7$ at room temperature is confirmed by molecular dynamics simulation at 300 K. At 1000 K, the As atoms in the system act like solid, while a portion of the Li atoms cycle around the As atoms, and another portion of the Li atoms flow freely like liquid, showing the novel physical phenomenon of the coexistence of the plastic and superionic states. This suggests that the superionic and plastic states cannot only be found in hydrides but also in the electride. Our results indicate that superconducting electride AsLi$_7$ with superionic and plastic states can exist in Earth's interior.