Superconductivity of Sc(BN)3 under pressure

Abstract

Advanced structural predictions, driven by first-principles calculations, facilitate the realization of a superconducting state under reduced pressure conditions while maintaining structural integrity. Scandium hexahydride (ScH6) exhibits structural stabilities under high pressure, adopting hexagonal and body-centered cubic structures that lead to high-temperature superconductivity. In this study, we theoretically provide a crucial reference for boron–nitrogen–substituted hydrogen above 100 GPa. Subsequently, Sc(BN)3 demonstrates significant structural stability, observed up to 200 GPa. Utilizing the stochastic self-consistent harmonic approximation sheds light on the influence of thermally excited lattice vibrations on the crystal structure of Sc(BN)3, emphasizing the impact of quantum ionic effects. These findings underscore the distinctive anharmonic behavior of Sc(BN)3, indicating its potential to facilitate boron–nitrogen–substituted hydrogen, which could find widespread applications in SC, achieving a critical temperature of 32.8 K under 150 GPa.