Superconductivity in the kagomelike MgP2H3 under high pressure
Jianning Zhang, Xiuxing Zhang, Bing He, Lianqiang Xu
DOI 10.1103/5y21-clkz · Physical Review B
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Abstract
The pursuit of superconductors combining kagomelike features represents a cutting-edge research challenge. Through crystal structure prediction and first-principles calculations, we systematically explore the Mg-P-H ternary system at 200 GPa, identifying two stable phases: kagome-structured MgP2H3 and hydrogen-clathrate MgPH6. Electron localization function analysis reveals that the kagomelike MgP2H3 exhibits a hybrid bonding character comprising both covalent and ionic bonds. Electron-phonon coupling calculations reveal a high superconducting critical temperature of 82.93 K in kagomelike MgP2H3, arising from strong coupling between optical/acoustic phonon modes and electronic states at the Fermi surface composed of P−3p, Mg−3p, and H−1s. This work not only uncovers high-temperature superconducting in the Mg-P-H system but also establishes a theoretical framework for designing kagomelike based superconducting hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| MgP2H3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 82.93 | 200 GPa | unknown |
| MgP2H3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 86.2 | 230 GPa | unknown |
| Nb2P5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.6 | Pressure unresolved | unknown |
| KP2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 22 | 5 GPa | unknown |
| MgH4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 33 | 200 GPa | unknown |
| MgH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | 200 GPa | unknown |
| MgH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 53.5 | 200 GPa | unknown |
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