Theoretical investigation of superconductivity in quaternary double perovskite hydrides at moderate pressure
Min Wang, Chao Deng, Hongyu Huang, Mingyang Du, Defang Duan, Hao Song, Tian Cui
DOI 10.1103/2l5v-x76p · Physical Review B
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Abstract
Recently, perovskite hydrides have received great attention due to their excellent superconductivity at moderate pressures. Based on perovskite structure Pm3¯m−KInH3, a series of quaternary double perovskite hydrides A2InZH6 (A=Li, Na, K, Rb, Cs, Z=Cu, Ag Au, Zn, Cd, Hg, Ga, Tl, Ge, Sn, Pb, As, Sb, Bi) were designed. High-throughput screening show that 27 compounds are dynamically stable below 50 GPa. Double perovskite hydrides A2InZH6 which are dynamically stable at moderate pressures are all superconductors. Four hydrides exhibit high-temperature superconductivity, including K2InCuH6 (92 K at 0 GPa), K2InAuH6 (108 K at 6 GPa), Cs2InGeH6 (82 K at 20 GPa), and Cs2InAuH6 (104 K at 20 GPa). Additionally, K2InAgH6 has a superconducting Tc of 75 K, which is approaching liquid nitrogen temperature. The flat band of K2InCuH6 at Γ point is governed by H−s and Cu−e1g orbitals hybridization. Further analysis indicates that there is strong coupling between electrons and hydrogen-dominated optical phonons. This strong electron-phonon coupling (EPC) plays a critical role in high-temperature superconductivity for K2InCuH6. Our results enhance confidence in the exploration of high-temperature superconducting perovskite hydrides at moderate pressure, and stimulates further exploration of quaternary superconducting hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| K2InCuH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 92 | Pressure unresolved | unknown |
| K2InAuH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 108 | 6 GPa | unknown |
| Cs2InGeH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 82 | 20 GPa | unknown |
| Cs2InAuH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 104 | 20 GPa | unknown |
| K2InAgH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 75 | Pressure unresolved | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 155 GPa | unknown |
| H3Se Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 120 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 215 | 172 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 260 | 170 GPa | unknown |
| LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 80 GPa | unknown |
| MgHCu3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 42 | Pressure unresolved | unknown |
| Ag4H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | Pressure unresolved | unknown |
| Mg2IrH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 59 | Pressure unresolved | unknown |
| ZnHAl3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 83 | Pressure unresolved | unknown |
| Al4H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 54 | Pressure unresolved | unknown |
| KInH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 70 | Pressure unresolved | unknown |
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