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

References in corpus (11)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Pressure-induced decomposition of solid hydrogen sulfide
• What superconducts in sulfur hydrides under pressure, and why
• Cubic H${}_3$S around 200 GPa: an atomic hydrogen superconductor stabilized by sulfur
• Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
• Formation of transition metal hydrides at high pressures
• Non-BCS thermodynamic properties of H2S superconductor
• High-temperature Superconductivity in Layered Nitrides β-Li${}_x$MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors
• Hole superconductivity in $H_{2}S$ and other sulfides under high pressure

Cited by in corpus (29)

• Superconducting hydrides under pressure
• Towards high-throughput superconductor discovery via machine learning
• Strong correlation between bonding network and critical temperature in hydrogen-based superconductors
• Superconducting Phase-Diagram of H3S under High Magnetic Fields
• Quantitative analysis of nonadiabatic effects in dense H${}_3$S and PH${}_3$ superconductors
• Hole-Doped Room-Temperature Superconductivity in H${}_3$S${}_{1-x}$Z${}_x$ (Z=C, Si)
• Absence of conventional room temperature superconductivity at high pressure in carbon doped H${}_3$S
• MoB2 under Pressure: Superconducting Mo Enhanced by Boron
• Materials under high pressure: A chemical perspective
• A recipe for an effective selection of promising candidates for high-temperature superconductors among binary hydrides
• Reduced Density Matrix Functional Theory for Superconductors
• A Little Bit of Carbon Can do a Lot for Superconductivity in H${}_3$S
• Superconducting Chevrel phase PbMo${}_6$S${}_8$ from first principles
• Mechanism of High-Temperature Superconductivity in Correlated-Electron Systems
• High-Tc state of Lanthanum hydrides
• Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
• High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
• On the isotope effect in compressed superconducting H${}_{\text{3}}$S and D${}_{\text{3}}$S
• The higher superconducting transition temperature T${}_c$ and the functional derivative of T${}_c$ with ${\alpha }^{2}F(\omega )$ for electron-phonon superconductors
• Eliashberg theory of the Jahn-Teller-Hubbard model
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• Effect of van Hove singularity on the isotope effect and critical temperature of H${}_3$S hydride superconductor as a function of pressure
• Illuminating the Bragg intersections as roots of Dirac nodal lines and high-order van Hove singularities
• Electronic structure theory of H${}_3$S: Plane-wave-like valence states, density-of-states peak and its guaranteed proximity to the Fermi level
• Uniform electron benchmark for the first-principles $G{W}_0$-Eliashberg theory
• Proton Quantum Effects in H${}_3$S Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
• Superconductivity in black phosphorus and the role of dynamical screening