Relationship between Pressure and both the Lattice Constant and Total Energy for H₃S

Abstract

Recently, researchers have discovered a superconductor of 3 with the critical temperature above 200 K by compressing 2 under pressure above 90 Gpa. Here, we work on three forms of structures for 3 ( cubic, doubled cubic, twin ) to study the impact of high pressure on all of the lattice constants, the total energy, the band structures and the density of states for each form of this compound. We use Castep code to calculate all of the lattice constants, the total energy and to anlys structures and the density of states for each form of 3 under selected values of pressure starte from 0 Gpa to 325 Gpa. We find the relationship between pressure and both the lattice constant & Total Energy for H3S in different styles (cubic, cubic doubled, twin) structures is an inverse. In addition, the highest pressure superconductivity for cubic 3 is 0 Gpa. As for doubled cubic style for 3 , the highest pressure superconductivity is 325 Gpa, where the highest pressure superconductivity for twin 3 is 325 Gpa. General TermsTotal Energy for H3S