Paper detail

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

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.