Superconductivity of LaH10 and LaH16 polyhydrides

Ivan A. Kruglov; Dmitrii V. Semenok; Hao Song; Radosław Szczęśniak; Izabela A. Wrona; Ryosuke Akashi; M. Mahdi Davari Esfahani; Defang Duan; Tian Cui; Alexander G. Kvashnin; Artem R. Oganov

doi:10.1103/PhysRevB.101.024508

Superconductivity of LaH10 and LaH16 polyhydrides

Ivan A. Kruglov, Dmitrii V. Semenok, Hao Song, Radosław Szczęśniak, Izabela A. Wrona, Ryosuke Akashi, M. Mahdi Davari Esfahani, Defang Duan, Tian Cui, Alexander G. Kvashnin, Artem R. Oganov

DOI 10.1103/PhysRevB.101.024508 · Physical Review B

T1

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Abstract

Recent experiments have established previously predicted LaH10 as the highest-temperature superconductor, with TC up to 250–260 K [Drozdov et al., Nature (London) 569, 528 (2019); Somayazulu et al., Phys. Rev. Lett. 122, 027001 (2019)]. In this work we explore the high-pressure phase stability and superconductivity of lanthanum hydrides LaHm. We predict the stability of the hitherto unreported polyhydride P6/mmm−LaH16 at pressures above 150 GPa; at 200 GPa, its predicted superconducting TC is 156 K, the critical field μ0HC(0) is approximately 35 T, and the superconducting gap is up to 35 meV. We revisit the superconductivity of LaH10 and find its TC to be up to 259 K at 170 GPa from solving the Eliashberg equation and 271 K from solving the gap equation within the superconducting density functional theory, which also allows us to compute the Coulomb pseudopotential μ* for LaH10 and LaH16.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	250	170 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	180 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
LaH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	156	200 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	259	170 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	271	200 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	249	210 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	246	250 GPa	unknown
LaH10 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.	197	165 GPa	unknown