Vital influence of hydrogen σ antibonding states on high−Tc superconductivity in SH3 under ultrahigh pressure

Abstract

Achieving high-Tc superconductivity in hydrogen-rich materials under ultrahigh pressure relies crucially on the metallization of strong σ bonding or antibonding electrons. It is essential to discern the bonding characters of superconducting electrons in order to unveil the underlying high-Tc pairing mechanism in these materials. In this study, we investigate the electronic and phonon properties of hydrogen sulfide (SH3) under ultrahigh pressure to elucidate the origin of its high-Tc superconductivity. Contrary to the prevailing belief attributing the high-Tc superconductivity to the contribution of the metallized S-H σ bonds, our analysis, based on the solution of the anisotropic Migdal-Eliashberg equation and the crystal orbital Hamilton population calculation, reveals that the H-H σ antibonding states play a decisive role in the large electron-phonon coupling that leads to the superconducting pairing in SH3. Furthermore, by partially restricting the vibration of S atoms, we show that the S-H bonds only provide subsidiary contributions to the pairing interaction. These findings not only shed light on the importance of the H-H σ-antibonds in driving high-Tc superconductivity in SH3, but crucially they pave the way for a profound understanding of the intricate connection between metallic H-H σ antibonding states and high-Tc superconductivity in a diverse array of hydrogen-rich materials subjected to high-pressure environments.

Source-reported materials — not catalogue approval

Similar papers