Role of carbon in modifying the properties of superconducting hydrogen sulfide

Yuki Sakai; James R. Chelikowsky; Marvin L. Cohen

doi:10.1103/PhysRevMaterials.6.044801

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Role of carbon in modifying the properties of superconducting hydrogen sulfide

Yuki Sakai, James R. Chelikowsky, Marvin L. Cohen

DOI 10.1103/PhysRevMaterials.6.044801 · Physical Review Materials

T1

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Abstract

We examine the role of adding carbon to influence the superconducting properties of hydrogen sulfide. We consider a number of unique structures employing a simulation cell containing carbon, hydrogen, and sulfur atoms with randomized atomic coordinates. We also reproduced some structures reported in the literature. In general, we find the presence of carbon atoms does not raise the superconducting transition temperature of hydrogen sulfide compounds. We discuss the origin of this trend through a detailed examination of structural and electronic properties of carbon-hydrogen-sulfur materials.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	Pressure not reported	unknown
Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	473	250 GPa	unknown
H7CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	147	250 GPa	unknown
H6CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	137	250 GPa	unknown
H6CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.4	250 GPa	unknown
H8CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	71	250 GPa	unknown
H9CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	61	250 GPa	unknown
H9CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	87	250 GPa	unknown
H10CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	124	250 GPa	unknown
H10CS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	32	250 GPa	unknown
H6C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	172	250 GPa	unknown
H7C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	35	250 GPa	unknown
H7C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	85	250 GPa	unknown
H9C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9.1	250 GPa	unknown