van Hove singularities and spectral smearing in high temperature superconducting H3S

Abstract

The superconducting phase of hydrogen sulfide at Tc=200 K observed by Drozdov and collaborators at pressures around 200 GPa is simple bcc Im-3m H3S, predicted beforehand by Duan {\it et al.}, has experimental confirmation. The various "extremes" that are involved -- pressure, implying extreme reduction of volume, extremely high H phonon energy scale around 1500K, extremely high temperature for a superconductor -- necessitates a close look at new issues raised by these characteristics in relation to high Tc. We use first principles methods to analyze the H3S electronic structure, particularly the van Hove singularities (vHs) and the effect of sulfur. Focusing on the two closely spaced vHs near the Fermi level that give rise to the impressively sharp peak in the density of states, the implications of strong coupling Migdal-Eliashberg theory are assessed. The electron spectral density smearing due to virtual phonon emission and absorption needs to be included explicitly to obtain accurate theoretical predictions and current understanding. Means for increasing Tc in H3S-like materials are addressed.

13 pages, 10 figures

References in corpus (10)

• Conventional superconductivity at 203 K at high pressures
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• What superconducts in sulfur hydrides under pressure, and why
• Cubic H${}_3$S around 200 GPa: an atomic hydrogen superconductor stabilized by sulfur
• First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
• Influence of bonding on superconductivity in high-pressure hydrides
• Superconductivity above the lowest Earth temperature in pressurized sulfur hydride
• Conventional superconductivity at 190 K at high pressures
• Non-BCS thermodynamic properties of H2S superconductor
• Density of States for Warped Energy Bands

Cited by in corpus (49)

• Crystal Structure of 200 K-Superconducting Phase of Sulfur Hydride System
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Towards high-throughput superconductor discovery via machine learning
• High-Temperature Superconductivity in Alkaline and Rare Earth Polyhydrides at High Pressure: A Theoretical Perspective
• High Pressure and Road to Room Temperature Superconductivity
• Topological Lifshitz transitions
• Exotic Lifshitz transitions in topological materials
• Superconducting Phase-Diagram of H3S under High Magnetic Fields
• Possible Superconductivity Approaching Ice Point
• Phonon-mediated high-temperature superconductivity in ternary borohydride KB${}_2$H${}_8$ around 12 GPa
• Resistivity in the Vicinity of a Van Hove Singularity: Sr${}_2$RuO${}_4$ Under Uniaxial Pressure
• Origin of High-Temperature Superconductivity in Compressed LaH${}_{10}$
• Lifshitz transitions, type-II Dirac and Weyl fermions, event horizon and all that
• Possible "Magnéli" phases and self-alloying in the superconducting sulfur hydride
• How Compressed Hydrides Produce Room Temperature Superconductivity
• Search for high-Tc conventional superconductivity at megabar pressures in the lithium-sulfur system
• The Search for Superconductivity in High Pressure Hydrides
• High-temperature superconductivity in hydrides
• Prediction of High-Tc conventional Superconductivity in the Ternary Lithium Borohydride System
• Multiband Nature of the Room-Temperature Superconductivity in Compressed LaH${}_{10}$
• Band structure and electron-phonon coupling in H${}_3$S:a tight-binding model
• Future Study of Dense Superconducting Hydrides at High Pressure
• A Metastable CaSH${}_3$ Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Isotope effect in superconducting lanthanum hydride under high compression
• MoB2 under Pressure: Superconducting Mo Enhanced by Boron
• Materials under high pressure: A chemical perspective
• A Little Bit of Carbon Can do a Lot for Superconductivity in H${}_3$S
• Superconductivity and unexpected chemistry of germanium hydrides under pressure
• Superconductivity of Light-Elements Doped H${}_3$S
• Archetypical "push the band critical point" mechanism for peaking of the density of states in three-dimensional crystals: Theory and case study of cubic H${}_3$S
• Resonant multigap superconductivity at room temperature near a Lifshitz topological transition in sulfur hydrides
• The possible role of van Hove singularities in the high $T_c$ of superconducting H${}_3$S
• Simultaneous Superconducting and Topological Properties in Mg-Li Electrides at High Pressures
• A systematic study of the superconducting critical temperature in two and three dimensional tight-binding models: a possible scenario for superconducting H${}_3$S ?
• Stability-superconductivity map for compressed Na-intercalated graphite
• Relation between the weak itinerant magnetism in $A_2$Ni${}_7$ compounds ($A$ = Y, La) and their stacked crystal structures
• Strong Particle-Hole Symmetry Breaking in a 200 kelvin Superconductor
• Electron-phonon vertex correction effect in superconducting H3S
• Phonon-mediated superconductivity in strongly correlated electron systems: a Luttinger-Ward functional approach
• Crystal Chemistry at High Pressure
• Graphite on graphite
• Pressure and high Tc superconductivity: applications to sulfur hydrides
• Illuminating the Bragg intersections as roots of Dirac nodal lines and high-order van Hove singularities
• The Isotope Effect and Critical Magnetic Fields of Superconducting YH${}_6$: A Migdal-Eliashberg Theory Approach
• Effect of van Hove singularity on the isotope effect and critical temperature of H${}_3$S hydride superconductor as a function of pressure
• Electronic structure theory of H${}_3$S: Plane-wave-like valence states, density-of-states peak and its guaranteed proximity to the Fermi level
• Resonant electron-phonon-electron interaction
• Proton Quantum Effects in H${}_3$S Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method