Prediction of the structural stability and superconducting properties of RbSc2 hydrides under high pressure
Wenhui Zhang, Hui Wang
DOI 10.1103/5fmy-qlr7 · Physical Review Research
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Abstract
Ternary hydrides, owing to their chemical diversity and structural tunability, are considered important candidate systems for the exploration of high-temperature superconductivity. In this work, we performed systematic structure searches and superconductivity calculations on the RbSc2Hx ternary system over pressures ranging from 150 to 300 GPa. Our results reveal that RbSc2H16 adopts a highly symmetric cubic structure with space group Fd-3m, which is both dynamically and thermodynamically stable down to 150 GPa, featuring a hydrogen-based cage framework. Upon increasing hydrogen content, RbSc2H17 forms a fully occupied cage structure with enhanced H-H interactions and strengthened Sc-H hybridization. Electron localization function, crystal orbital Hamilton population, and Bader charge analysis collectively indicate that the bonding is dominated by strong H-H covalent interactions, supported by ionic contributions from Sc-H bonds. Electronic structure calculations show pronounced metallicity with Sc-3d and H-1s hybridization dominating near the Fermi level, facilitating strong electron-phonon coupling. The superconducting critical temperatures estimated using the Allen-Dynes modified McMillan formula reach 140 K for RbSc2H16 at 150 GPa and 190.7 K for RbSc2H17 at 200 GPa, underscoring the crucial role of hydrogen occupancy in optimizing superconducting behavior. The results indicate that variations in hydrogen content have a noticeable effect on the stability and superconducting characteristics of the RbSc2Hx system.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| RbSc2H16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 140 | 150 GPa | unknown |
| RbSc2H17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 190.7 | 200 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 155 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. | 250 | 170 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 |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 220 | 183 GPa | unknown |
| (La,Ca)H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 247 | 173 GPa | unknown |
| (La,Ce)H9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 148 | 97 GPa | unknown |
| (La,Y)H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 253 | 183 GPa | unknown |
| (La,Al)H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 223 | 164 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 473 | 250 GPa | unknown |
| Li2NaH17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 357 | 220 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 |
| LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 271 | 195 GPa | unknown |
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