Crystal structure evolution and superconductivity of the ternary hydride CSH3 under pressure

Kai Hu; Qingjun Tong; Li-Min Guan; Dahui Wang; Jinqing Yu

doi:10.1103/PhysRevB.105.094108

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Crystal structure evolution and superconductivity of the ternary hydride CSH3 under pressure

Kai Hu, Qingjun Tong, Li-Min Guan, Dahui Wang, Jinqing Yu

DOI 10.1103/PhysRevB.105.094108 · Physical Review B

T1

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Abstract

Under high-pressure conditions, the changes of atomic arrangement and stacking of the lattice structures lead to enhanced electronic correlation effect and even superconductivity. Motivated by a recent experimental demonstration of pressure-induced superconductivity in a C-S-H system, in this work, we construct a CSH3 system via simple combining of H3S and C to study the crystal structural evolution and possible superconductivity at high pressure using first-principles calculations. We predicted the trigonal and orthorhombic crystal structures of CSH3 under pressure, with the space groups R−3m, Pbcm, and Pmmn, respectively. We find that the trigonal R−3m phase transform to the orthorhombic Pbcm phase at 210 GPa, at which the volume of CSH3 phases drops by ∼7%. Due to large the electronic density of states of the H component near the Fermi level, the Tc is higher in the Pbcm and the Pmmn phases than in the R−3m phase. A Tc as high as 98 K is found for the Pbcm phase at 250 GPa.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
CSH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	98	250 GPa	unknown
CSH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	63	250 GPa	unknown
H3SXe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	89	240 GPa	unknown
H6SSe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	195	Pressure not reported	unknown
YSH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	95	Pressure not reported	unknown
KScH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	122	Pressure not reported	unknown
GaAsH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	98	Pressure not reported	unknown
CH4Mg Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	84	Pressure not reported	unknown
LiPH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	150	Pressure not reported	unknown
Li5MoH11 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.5	Pressure not reported	unknown
BaReH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7	Pressure not reported	unknown
CH4K Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12	Pressure not reported	unknown
CS2H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	155	150 GPa	unknown