American Physical Society, Physical review B, 22(91), 2015
DOI: 10.1103/physrevb.91.224513
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We calculate superconducting transition temperatures ($T_{\rm c}$) 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 $T_{\rm c}$ ($\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 $T_{\rm c}$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-$T_{\rm c}$ 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. ; Comment: 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