Superconducting skutterudite-like CeP3

The exploration of new pathways to achieve superconductivity in materials has always been a central focus of research in condensed matter physics. Skutterudites have garnered attention due to their intriguing physical properties and broad range of applications. In this study, we propose that rotating the planar P4 units within skutterudites is a viable method to induce superconductivity. The predicted compound, referred to as skutterudite-like CeP3, exhibits phonon -mediated superconductivity at ambient pressure. This phenomenon arises from the interaction between Ce/P-derived phonons and the Ce 4 f and P 3p electrons. The energy barrier for transitioning from the skutterudite-like CeP3 to the conventional skutterudite-type CeP3 is as high as 1.53 eV/atom, indicating a substantial irreversibility. Additional calculations reveal that skutterudite-like CeP3 becomes thermodynamically stable at 25 GPa in the binary Ce-P phase diagram. Consequently, the skutterudite-like CeP3 can be synthesized by initially compressing the most stable bulk binary CeP and P at 25 GPa, followed by decompression. This work represents a significant step forward in the design of superconducting skutterudite-like compounds.