Impact of deviatoric stress on the stability and superconductivity of H3S

Abstract

The discovery of high-Tc superconductivity in sulfur trihydride (H3S) over a decade ago opened an exciting era of research on superconducting superhydrides; however, in spite of extensive studies, there remain unresolved issues concerning the structural stability and superconductivity of H3S. Most conspicuous are large discrepancies between theoretical and experimental pressures for stabilizing the optimal high-Tc phase and between calculated and measured Tc values. Here, using first-principles calculations, we show that deviatoric stress and associated strain, omnipresent in experiments yet omitted in past theoretical treatments, can notably impact stability and Tc of H3S. These findings unveil stress-altered properties of highly compressed H3S, offering a possible explanation for the disparity between theory and experiment. Moreover, this study showcases deviatoric stress as a viable mechanism for modulating material properties, which has important implications for high-pressure research across multiple scientific fields where nonhydrostatic pressure conditions are prevalent.

Source-reported materials — not catalogue approval

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