First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides

By R. Akashi, Mitsuaki Kawamura, S. Tsuneyuki, Y. Nomura, Ryotaro Arita. 2015

137 citations recorded by the source corpus.

We calculate the superconducting transition temperatures (${T}_{\mathrm{c}}$) in sulfur hydrides ${\text{H}}_{2}\text{S}$ and ${\text{H}}_{3}\text{S}$ from first principles using the density functional theory for superconductors. At pressures of $\ensuremath{\lesssim}150$ GPa, the high values of ${T}_{\mathrm{c}}$ ($\ensuremath{\ge}130$ K) observed in a recent experiment (A. P. Drozdov, M. I. Eremets, and I. A. Troyan, arXiv:1412.0460) are accurately reproduced by assuming that ${\text{H}}_{2}\text{S}$ decomposes into $R3m$ ${\text{H}}_{3}\text{S}$ and S. For higher pressures, the calculated ${T}_{\mathrm{c}}$'s for $Im\overline{3}m$ ${\text{H}}_{3}\text{S}$ are systematically higher than those for $R3m$ ${\text{H}}_{3}\text{S}$ and the experimentally observed maximum value (190 K), which suggests the possibility of another higher-${T}_{\mathrm{c}}$ phase. We also quantify the isotope effect from first principles and demonstrate that the isotope effect coefficient can be larger than the conventional value (0.5) when multiple structural phases energetically compete.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics

View Paper: https://www.semanticscholar.org/paper/5fb6651fbdf6cae99ecd89576c7d54a27781e7ff

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In Atomic and Molecular Physics, and Optics

  1. J. A. Flores-Livas
  2. Feliciano Giustino
  3. Ryotaro Arita
  4. M. Eremets
  5. G. Profeta
  6. A. Sanna
  7. L. Boeri

In Geophysics

  1. J. A. Flores-Livas
  2. Feliciano Giustino
  3. Ryotaro Arita
  4. M. Eremets
  5. G. Profeta
  6. A. Sanna
  7. L. Boeri

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