Novel Superconducting Electrides in Ca–S System under High Pressures.

Due to their unique structure properties, most of the electrides that possess extra electrons locating in interstitial regions as anions are insulators. Metallic and superconducting electrides are very rare under ambient conditions. We systematically search possible compounds in Ca–S systems stabilized under various pressures up to 200 GPa, and investigate their crystal structures and properties using first-principles calculations. We predict a series of novel stoichiometries in Ca–S systems as potential superconductors, including P21/m Ca3S, P4mbm Ca3S, Pnma Ca2S, Cmcm Ca2S, Fddd CaS2, Immm CaS3 and C2/c CaS4. The P4mbm Ca3S phase exhibits a maximum Tc value of ∼20 K. It is interesting to notice that the P21/m Ca3S and Pnma Ca2S stabilized at 60 and 50 GPa behave as superconducting electrides with critical temperatures Tc of 7.04 K and 0.26 K, respectively. More importantly, our results demonstrate that P21/m Ca3S and Pnma Ca2S are dynamically stable at 5 GPa and 0 GPa, respectively, indicating a high possibility to be quenched to ambient condition or synthesized using the large volume press. [ABSTRACT FROM AUTHOR]