Novel Superconducting Electrides in Ca–S System under High Pressures

Abstract

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 T c 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 T c 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.

Superconducting Be2SH3 with kagome hydrogen at high pressure

“…4(c)) at 300 GPa. When pressure decompresses to 180 GPa, the l increases to 1.15, leading to a higher of 27 K, which is the highest among binary non-hydrogen-bearing sulfides 41,[75][76][77][78][79][80][81][82][83] below 300 GPa (Fig. S11, ESI †).…”

ConfPred: A layered intergrowth structure prediction model based on confinement self-assembly in two-dimensional interlayer space

“…Here we take iron-based superconductors as an example to describe the details of this model. The implementation follows: Step 1, select some appropriate ions and generate random structures through the CSP program, such as USPEX (A reliable CSP program that has been widely used [28,29].). Now, the random structures are the variable structural units.…”

Pressure-induced superconductivity in Li-Te electrides

“…Considering that electrides can exhibit elusory electronic conductivity, such as a semiconducting character in highpressure Li (C2 and Aba2) [75], Ca 2 N-II, Sr 2 N-II, and Ba 2 N-IV phases [76], as well as superconductivity, as in Li 5 C [32] and Ca 3 S [77], we subsequently explored the electronic properties of pressure-induced Li-Te electrides. Unexpectedly, all the Li-Te electrides are metallic (Fig.…”