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

Abstract

We calculate superconducting transition temperatures ($T_{\mathrm{c}}$) in sulfur hydrides H${}_2$S and H${}_3$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of $T_{\mathrm{c}}$ ($\gtrsim$130 K) observed in the recent experiment [A. P. Drozdov, M. I. Eremets, and I. A. Troyan, arXiv:1412.0460] are accurately reproduced by assuming that H${}_2$S decomposes into $R3m$-H${}_3$S and S. For the higher pressures, the calculated $T_{\mathrm{c}}$s for $Im3m$-H${}_3$S are systematically higher than those for $R3m$-H${}_3$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.

Main text: 6 pages, 3 figures, 1 table. Supplemental Material: 3 pages, 6 tables. Comment on ver2: Supplemental Material has been merged with the main text, data have been added in Fig.1, and the title has been changed from the original version

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