Superconducting ternary compounds Li-X-B (X=Mo, W) within the mild pressure range: First-principles predictions
Bangshuai Zhu, Juefei Wu, Dexi Shao, Junjie Wang, Yu Han, Cuiying Pei, Qi Wang, Jian Sun, Yanpeng Qi
DOI 10.1103/cfph-2zv5 · Physical Review B
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Abstract
Among the superconducting hydrides under high pressure, a number of studies concentrate on the ternary compounds to explore unique superconductors, which are capable of reducing the stable pressure and maintain superconductivity. In this work, to verify our proposed strategy of ternary composition lines (TCLs) to explore ternary compounds, we combined the first-principles calculations and crystal structure predictions to study the ternary compounds Li-X-B (X=Mo, W) under high pressure. After calculations along five and four TCLs in Li-W-B and Li-Mo-B, respectively, five Li-W-B compounds and four Li-Mo-B compounds were predicted. The compositions of LiWB4, Li4MoB2 and LiMo2B2 could be thermodynamically stable under high pressure, and Li2WB6 is around 0.02 eV/atom above the convex hull at 0 GPa, which has potential for synthesizing. Both of the predicted Li2WB6 P6/mmm and Li2WB4 R−3m are superconducting and their Tc are around 11 K, which are similar to the Tc of WB2 P6/mmm around 100 GPa. An anomalous increase of Tc was found in Li4MoB2 C2/m upon compression. We carried out full ternary search to evaluate the validity of the TCLs strategy in the Li-W-B system at 0 GPa. Our results are helpful for understanding the phase diagram of Li-X-B (X=Mo, W) under high pressure and the introducing of Li atoms provide candidate structures to reduce the measured stable pressure from ∼100 GPa in WB2 P6/mmm to 0 GPa. Meanwhile, we preliminarily validate the strategy of TCLs in structure predictions and we expect to improve this strategy in the future, shedding light on the studies of ternary compounds.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li2WB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11 | Pressure unresolved | unknown |
| Li2WB4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11 | 20 GPa | unknown |
| WB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15 | Pressure not reported | unknown |
| MoB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 32 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
| CaB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 48 | Pressure not reported | unknown |
| KB7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26 | Pressure not reported | unknown |
| CeB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 29 | Pressure not reported | unknown |
| CeB8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 27 | Pressure not reported | unknown |
| Sn3S4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 22 | Pressure not reported | unknown |
| GeS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 28 | Pressure not reported | unknown |
| LuS6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26 | Pressure not reported | unknown |
| Li2MnB8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15 | 50 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 134 | 12 GPa | unknown |
| ThBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 113 | 7 GPa | unknown |
| ThSiH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 134 | Pressure not reported | unknown |
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