High-temperature superconductivity in the Ti-H system at high pressures
Jin Zhang, Jeffrey M. McMahon, Artem R. Oganov, Xinfeng Li, Xiao Dong, Huafeng Dong, Shengnan Wang
DOI 10.1103/PhysRevB.101.134108 · Physical Review B
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Abstract
Search for stable high-pressure compounds in the Ti-H system reveals the existence of titanium hydrides with new stoichiometries, including Ibam−Ti2H5, I4/m−Ti5H13, I4¯−Ti5H14, Fddd−TiH4, Immm−Ti2H13, P1¯−TiH12, and C2/m−TiH22. Our calculations predict I4/mmm→R3¯m and I4/mmm→ Cmma transitions in TiH and TiH2, respectively. Phonons and the electron-phonon coupling in all searched titanium hydrides are analyzed at high pressure. It is found that Immm−Ti2H13, rather than the hydrogen-richest C2/m−TiH22, exhibits the highest superconducting critical temperature Tc. The estimated Tc of Immm−Ti2H13 and C2/m−TiH22 are, respectively, 127.4–149.4 K (μ*=0.1–0.15) at 350 GPa and 91.3–110.2 K at 250 GPa, as found by numerically solving the Eliashberg equations.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ti2H13 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 149.4 | 350 GPa | unknown |
| TiH22 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110.2 | 250 GPa | unknown |
| H3S 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 | 200 GPa | unknown |
| TiH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.002 | Pressure unresolved | unknown |
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