Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides

Tingting Gu; Wenwen Cui; Jian Hao; Jingming Shi; Artur P. Durajski; Hanyu Liu; Yinwei Li

doi:10.1103/PhysRevB.110.064105

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Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides

Tingting Gu, Wenwen Cui, Jian Hao, Jingming Shi, Artur P. Durajski, Hanyu Liu, Yinwei Li

DOI 10.1103/PhysRevB.110.064105 · Physical Review B

T1

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Abstract

Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we investigate the crystal structures and superconductivity of an Ac-B-H system under pressures of 100 and 200 GPa by using an advanced structure method combined with first-principles calculations. As a result, nine stable compounds were identified, where B atoms are bonded with H atoms in the formation with diverse BHx motifs, e.g., methanelike (BH4), polythenelike, (BH2)n, and BH6 octahedron. Among them, seven Ac-B-H compounds were found to become superconductive. In particular, AcBH7 was estimated to have a Tc of 122 K at 70 GPa. Our in-depth analysis reveals that the B-H interactions in the BH6 units play a key role in its high superconductivity and stability at submegabar pressure. Our current results provide a guidance for future experiments to synthesize ternary hydride superconductors with high-Tc at moderate pressure.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	110	80 GPa	unknown
LaB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	106	90 GPa	unknown
AcBH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	122	70 GPa	unknown
AcBH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	43	200 GPa	unknown
AcBH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	100 GPa	unknown
AcBH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	43	200 GPa	unknown
AcBH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	46	100 GPa	unknown
AcB2H14 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	42	200 GPa	unknown
LaBH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	126	50 GPa	unknown