First-principles study of crystal structures and superconductivity of ternary YSH6 and LaSH6 at high pressures
Xiaowei Liang, Shutao Zhao, Cancan Shao, Aitor Bergara, Hanyu Liu, Linyan Wang, Rongxin Sun, Yang Zhang, Yufei Gao, Zhisheng Zhao, Xiang-Feng Zhou, Julong He, Dongli Yu, Guoying Gao, Yongjun Tian
DOI 10.1103/PhysRevB.100.184502 · Physical Review B
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Abstract
We have performed a systematic study on the crystal structures and electronic properties of two ternary hydrides, YSH6 and LaSH6, under pressure, using the particle swarm optimization method and first-principles calculations. As a result of extensive structure searches, metallic YSH6 and LaSH6 are thermodynamically stable between 195–237 and 170–300 GPa, respectively. Interestingly, in YSH6 eight neighboring hydrogen atoms form octagons, and the octagons in different layers are connected by four sulfur atoms, forming a cagelike structure with a Y atom at the center, while those octagons in the same layer form polyphenylene-like chains via one shared side. In LaSH6, however, hydrogen atoms form both curved “H5” chains or straight chains when bonded to sulfur atoms. Furthermore, electron-phonon coupling calculations indicate that YSH6 and LaSH6 are promising superconductors with estimated Tc values of 91 and 35 K at 210 and 300 GPa, respectively. These results provide guidance for future experimental studies and stimulate more exploration on ternary hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| YSH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 91 | 210 GPa | unknown |
| LaSH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 35 | 300 GPa | unknown |
| H2S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 100 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. | 255 | 180 GPa | unknown |
| BaReH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7 | 100 GPa | unknown |
| Ba(AuH2)2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | Pressure unresolved | unknown |
| Sr(AuH2)2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10 | Pressure unresolved | unknown |
| Fe2SH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.3 | 173 GPa | unknown |
| Li2BH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | 100 GPa | unknown |
| MgSiH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 63 | 250 GPa | unknown |
| MgGeH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 67 | 200 GPa | unknown |
| CaYH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 258 | 200 GPa | unknown |
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