|Communications on Applied Electronics|
|Foundation of Computer Science (FCS), NY, USA|
|Volume 6 - Number 5|
|Year of Publication: 2016|
|Authors: Fatimah Alqahtani|
Fatimah Alqahtani . Relationship between Pressure and both the Lattice Constant and Total Energy for H3S. Communications on Applied Electronics. 6, 5 ( Dec 2016), 17-24. DOI=10.5120/cae2016652470
Recently, researchers have discovered a superconductor of H3S with the critical temperature Tc above 200 K by compressing H2S under pressure above 90 Gpa. Here, we work on three forms of structures for H3S ( 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 H3S 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 H3S is 0 Gpa. As for doubled cubic style for H3S, the highest pressure superconductivity is 325 Gpa, where the highest pressure superconductivity for twin H3S is 325 Gpa.