Computational discovery of a dynamically stable cubic SH3-like high-temperature superconductor at 100 GPa via CH4 intercalation

Ying Sun; Yifan Tian; Bowen Jiang; Xue Li; Hefei Li; Toshiaki Iitaka; Xin Zhong; Yu Xie

doi:10.1103/PhysRevB.101.174102

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Computational discovery of a dynamically stable cubic SH3-like high-temperature superconductor at 100 GPa via CH4 intercalation

Ying Sun, Yifan Tian, Bowen Jiang, Xue Li, Hefei Li, Toshiaki Iitaka, Xin Zhong, Yu Xie

DOI 10.1103/PhysRevB.101.174102 · Physical Review B

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Abstract

The 203 K superconductivity of SH3 stimulates enormous interest in searching for high-temperature superconductors in compressed hydrides. While several hydrides show high-temperature superconductivity (>180K) at extremely high pressure, it is highly desired to design hydrides that can achieve similar superconductivity at relatively lower pressure. In this work we identify a cubic structure in ternary CSH7 that can be viewed as methane (CH4) molecules inserted into the SH3 host lattice as a guest. Ionic bonding in this special host-guest arrangement acts as a chemical precompression for SH3, leading to a much lower predicted dynamically stable pressure of 100 GPa for CSH7 than that of SH3 at 170 GPa. Given the superhigh superconductivity of the parent SH3 sublattice, we performed electron-phonon coupling calculations to estimate the Tc of CSH7 at high pressure, which could reach 181 K at 100 GPa. Our results may shed light on the design principle for other multinary host-guest high-temperature superconducting hydrides with low stable pressure.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
CSH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	181	100 GPa	unknown
SH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	150 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	180 GPa	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
RbH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	115	Pressure not reported	unknown
CsH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	90	Pressure not reported	unknown
S0.975P0.025H3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	280	250 GPa	unknown