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

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Fatimah Alqahtani. Published in Applied Sciences.

Relationship between Pressure and both the Lattice Constant and Total Energy for <i>H<sub>3</sub>S</i>
Communications on Applied Electronics
Year of Publication: 2016
Publisher: Foundation of Computer Science (FCS), NY, USA
Series: Volume 6 Number 5
Authors: Fatimah Alqahtani
10.5120/cae2016652470
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Fatimah Alqahtani. Relationship between Pressure and both the Lattice Constant and Total Energy for H3S. Communications on Applied Electronics 6(5):17-24, December 2016. BibTeX

@article{10.5120/cae2016652470,
	author = {Fatimah Alqahtani},
	title = {Relationship between Pressure and both the Lattice Constant and Total Energy for H3S},
	journal = {Communications on Applied Electronics},
	issue_date = {December 2016},
	volume = {6},
	number = {5},
	month = {Dec},
	year = {2016},
	issn = {2394-4714},
	pages = {17-24},
	numpages = {8},
	url = {http://www.caeaccess.org/archives/volume6/number5/693-2016652470},
	doi = {10.5120/cae2016652470},
	publisher = {Foundation of Computer Science (FCS), NY, USA},
	address = {New York, USA}
}

Abstract

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.

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Keywords

Lattice Constant and Total Energy for H3S