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Impact of deviatoric stress on the stability and superconductivity of H3S

Han Liu1, Chang Liu1,*, Yanming Ma1, and Changfeng Chen2

  • 1Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
  • 2Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA

  • *Contact author: liuchang127@jlu.edu.cn

Phys. Rev. B 112, 134518 – Published 16 October, 2025

DOI: https://doi.org/10.1103/sn9r-3cx2

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.

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