Prediction of ambient-pressure superconductivity in the perovskite hydrides MScH3(M=K,Rb,Cs)
Hao Quan, Xian-Biao Shi, Yu-Lin Han, Ping Zhang, Bao-Tian Wang
DOI 10.1103/PhysRevB.111.134509 · Physical Review B
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Abstract
Cubic perovskite hydrides with the general formula of MXH3 have recently been predicted to have the potential to achieve superconductivity at ambient pressure. Here, based on first-principles calculations as well as the BCS theory, we propose that replacing the Mg in KMgH3, which is an experimentally synthesized cubic perovskite hydride exhibiting insulating behavior, with Sc can give rise to a mechanically, dynamically, and kinetically stable superconductor, KScH3. Its superconducting transition temperature (Tc) is up to 40.37 K at ambient pressure. Further substitution of the K in KScH3 with Rb and Cs leads to structurally stable RbScH3 and CsScH3, with Tc's of 32.91 and 18.64 K, respectively. Electron-phonon coupling calculations reveal that the soft modes in the intermediate-frequency region associated with the vibrations of H atoms in the phonon spectra play a non-negligible role in determining the high Tc's of MScH3 (M = K, Rb, Cs). All these three perovskite hydrides are intermediate or strong BCS superconductors. Our results provide guidance for the design and study of ambient-pressure hydride superconductors and supply fundamental understanding of the superconductivity physical mechanism.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| KScH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40.37 | Pressure unresolved | unknown |
| RbScH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 32.91 | Pressure unresolved | unknown |
| CsScH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 18.64 | Pressure unresolved | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 200 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 260 | 200 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 220 | 183 GPa | unknown |
| YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 243 | 201 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 |
| KCdH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 23.4 | Pressure unresolved | unknown |
| KAlH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 52 | Pressure unresolved | unknown |
| KInH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 73 | Pressure unresolved | unknown |
| AlHgH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 28.4 | Pressure unresolved | unknown |
| PbHgH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 25.8 | Pressure unresolved | unknown |
| PbOsH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 23.2 | Pressure unresolved | unknown |
| SrAuH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | Pressure unresolved | unknown |
| SrZnH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | Pressure unresolved | unknown |
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