Band structure and electron-phonon coupling in H${}_3$S:a tight-binding model

Abstract

We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H${}_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P=180-220$ GPa. We show that the interatomic hopping between the 3$s$ and 3$p$ orbitals (and partially between the 3$p$ orbitals themselves) of sulphur is fundamental to capture the relevant physics associated with the Van Hove singularities close to the Fermi level. Comparing the model so defined with density functional theory calculations we obtain a very good agreement not only of the overall band-structure, but also of the low-energy states and of the Fermi surface properties. The description in terms of Slater-Koster parameters permits us also to evaluate at a microscopic level a hopping-resolved linear electron-lattice coupling which can be employed for further tight-binding analyses also at a local scale.

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• Prediction of High-Tc conventional Superconductivity in the Ternary Lithium Borohydride System
• A Metastable CaSH${}_3$ Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure
• Future Study of Dense Superconducting Hydrides at High Pressure
• 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
• 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
• The isotope effect in H${}_3$S superconductor
• A systematic study of the superconducting critical temperature in two and three dimensional tight-binding models: a possible scenario for superconducting H${}_3$S ?
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• Crystal Chemistry at High 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
• Proton Quantum Effects in H${}_3$S Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method