Predicted Pressure-Induced Superconducting Transition in Electride Li6 P

Abstract

Electrides are unique compounds where most of the electrons reside at interstitial regions of the crystal behaving as anions, which strongly determines its physical properties. Interestingly, the magnitude and distribution of interstitial electrons can be effectively modified either by modulating its chemical composition or external conditions (e.g., pressure). Most of the electrides under high pressure are nonmetallic, and superconducting electrides are very rare. Here we report that a pressure-induced stable Li6P electride, identified by first-principles swarm structure calculations, becomes a superconductor with a predicted superconducting transition temperature Tc of 39.3 K, which is the highest among the already known electrides. The interstitial electrons in Li6P, with dumbbell-like connected electride states, play a dominant role in the superconducting transition. Other Li-rich phosphides, Li5P, Li11P2, Li15P2, and Li8P, are also predicted to be superconducting electrides, but with a lower Tc. Superconductivity in all these compounds can be attributed to a combination of a weak electronegativity of phosphorus (P) with a strong electropositivity of lithium (Li), and opens up the interest to explore high-temperature superconductivity in similar binary compounds.