High-Tc superconductors in the ternary Sr-Hf/Zr-H system at high pressure
Chao Deng, Min Wang, Hongyu Huang, Ming Xu, Wendi Zhao, Mingyang Du, Hao Song, Tian Cui
DOI 10.1103/PhysRevB.109.184516 · Physical Review B
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Abstract
The pursuit of high-Tc superconductors has remained a long-thought goal within the field of condensed-matter physics and material science. Motivated by the recent experimental synthesis of SrH22 and HfH14, here we use ab initio methods to study the phase diagram, electronic properties, lattice dynamics, and superconductivity of the ternary Sr-Hf-H system. Several stable and metastable hydrides are predicted, including P4/mmm−SrHfH16, P6¯m2−SrHfH18, and P6¯m2−SrHfH19. Furthermore, the isomorphic SrZrHx (x=16, 18, and 19) is obtained by replacing Hf with Zr. Among all these ternary hydrides, hydrogen atoms form cages around the metal atoms. At 280 GPa, the calculations of electronic and phonon properties reveal that the van Hove singularity in the electronic density of states near the Fermi level plays a key role in the superconductivity of Sr(Hf,Zr)H18, and the Tc are 257 and 261 K, respectively. Our research may pave the way for finding high-Tc superconductors in ternary hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| SrHfH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 300 GPa | unknown |
| SrHfH18 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 257 | 280 GPa | unknown |
| SrHfH18 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 262 | 300 GPa | unknown |
| SrHfH19 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 300 GPa | unknown |
| SrZrH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 300 GPa | unknown |
| SrZrH18 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 261 | 280 GPa | unknown |
| SrZrH19 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 300 GPa | unknown |
| Th4H15 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8 | Pressure unresolved | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 191 | 200 GPa | unknown |
| B2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 125 | 360 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. | 274 | 210 GPa | unknown |
| ZrH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 199 | 250 GPa | unknown |
| ScH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 134 | 250 GPa | unknown |
| LuH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 134 | 200 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 430 | 250 GPa | unknown |
| LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 185 | 20 GPa | unknown |
| CaYH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 216 | 180 GPa | unknown |
| LaYH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 241 | 180 GPa | unknown |
| HfH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 234 | 250 GPa | unknown |
| HfH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 200 GPa | unknown |
| HfH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 132 | 600 GPa | unknown |
| HfH14 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 243 GPa | unknown |
| SrH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 189 | Pressure not reported | unknown |
| SrH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 259 | Pressure not reported | unknown |
| YSrH22 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 240 | 175 GPa | unknown |
| YCeH18 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 173 | 150 GPa | unknown |
| YZrH18 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 156 | 200 GPa | unknown |
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