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Impact of deviatoric stress on the stability and superconductivity of
Phys. Rev. B 112, 134518 – Published 16 October, 2025
DOI: https://doi.org/10.1103/sn9r-3cx2
Abstract
The discovery of high- superconductivity in sulfur trihydride () 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 . Most conspicuous are large discrepancies between theoretical and experimental pressures for stabilizing the optimal high- phase and between calculated and measured 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 of . These findings unveil stress-altered properties of highly compressed , 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.