Theoretical investigations of superconducting properties of Hydrogen Sulfide (H3S)

Abstract

Herein, it was reported that a theoretical investigations of superconducting properties of hy drogen sulfide (H3S) by applying density functional theory (DFT) as implemented in Quantum ESPRESSO. The band structure, density of state (DOS), Fermi surface and charge density of hydrogen sulfide (H3S) were obtained. There are three results presented in this paper the first one is studying the effect of pressure on the electronic structure of hydrogen sulfide (H3S) by varying the pressure range at 0 GPa, 200 GPa, 400 GPa and 600 GPa of H3S. It was concluded that the change of pressure has effect on the electronic properties of hydrogen sulfide (H3S) system. The second one is by varying pressure the influence of pressure in lattice parameter, volume and total energy was also investigated. It also concluded that the change of pressure has effect on those systems. Finally, the third one is by using AD McMillan equation the super conducting critical temperature (Tc) was obtained with Tc = 198.3 K at 200 GPa for hydrogen sulfide (H3S). The calculated results are in good agreement with both theoretical and experi mental studies of hydrogen sulfide (H3S) under pressure.