Superconducting properties of rare-earth boron hydrides at high pressure studied by first-principles calculations

Simin Li; Weiguo Sun; Hanyu Liu; Cheng Lu; Feng Peng

doi:10.1103/PhysRevB.110.L060514

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Superconducting properties of rare-earth boron hydrides at high pressure studied by first-principles calculations

Simin Li, Weiguo Sun, Hanyu Liu, Cheng Lu, Feng Peng

DOI 10.1103/PhysRevB.110.L060514 · Physical Review B

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Abstract

It is a long-thought proposal that dense light-element molecular hydrides, such as diborane (B2H6) and methane (CH4), offer an ideal platform to search for phonon-mediated superconductors. However, these hydrides are often unstable under sufficiently high pressure, e.g., B2H6 decomposed into BH and H2 at pressures of above 153 GPa, which are unlikely to exhibit high superconductivity. Here, we find a feasible route to stabilize these light-element molecular hydrides with high superconductivity under high pressure by high-throughput structure searches and first-principles calculations. We uncover a series of stable H-rich rare-earth (R) metal based boron hydrides RB2H10 with polydiborane networks. Strikingly, YB2H10 is predicted to be a high-temperature superconductor with unprecedentedly critical temperature ( Tc ) of up to 93 K under 150 GPa. The present findings open a route to stabilize the unstable diborane by bringing the additional R metals into the lattice under high pressure, as well as tuning the superconductivity among diborane-based hydrides and other similar dense light-element molecular hydrides.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
YB2H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	93	150 GPa	unknown
YB2H4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	21	100 GPa	unknown
HoB2H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	53	150 GPa	unknown
ErB2H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	52	150 GPa	unknown
TmB2H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	52	150 GPa	unknown
LuB2H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	52	150 GPa	unknown
TbB2H4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20	100 GPa	unknown
YB2H2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	10	100 GPa	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	200 GPa	unknown
LaB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown