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

Ryosuke Akashi, Mitsuaki Kawamura, Shinji Tsuneyuki, Yusuke Nomura, and Ryotaro Arita
Phys. Rev. B 91, 224513 – Published 30 June 2015

Abstract

We calculate the superconducting transition temperatures (Tc) in sulfur hydrides H2S and H3S from first principles using the density functional theory for superconductors. At pressures of 150 GPa, the high values of Tc (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 H2S decomposes into R3m H3S and S. For higher pressures, the calculated Tc's for Im3¯m H3S are systematically higher than those for R3m H3S and the experimentally observed maximum value (190 K), which suggests the possibility of another higher-Tc 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.

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  • Received 3 February 2015
  • Revised 9 June 2015

DOI:https://doi.org/10.1103/PhysRevB.91.224513

©2015 American Physical Society

Authors & Affiliations

Ryosuke Akashi1,*, Mitsuaki Kawamura1, Shinji Tsuneyuki1,2, Yusuke Nomura3,4, and Ryotaro Arita3,5

  • 1Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
  • 2Institute of Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan
  • 3RIKEN Center for Emergent Matter Science, Wako, Saitama 351-0198, Japan
  • 4Department of Applied Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
  • 5JST ERATO Isobe Degenerate π-Integration Project, Advanced Institute for Materials Research (AIMR), Tohoku University, Sendai, Miyagi 980-8577, Japan

  • *Author to whom correspondence should be addressed: akashi@cms.phys.s.u-tokyo.ac.jp

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Vol. 91, Iss. 22 — 1 June 2015

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