Stability and superconductivity of lanthanum and yttrium decahydrides
Alice M. Shipley, Michael J. Hutcheon, Mark S. Johnson, Richard J. Needs, Chris J. Pickard
DOI 10.1103/PhysRevB.101.224511 · Physical Review B
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Abstract
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding Tc material, LaH10. We find a pressure-induced phase transition from the experimentally observed cubic phase to a hexagonal phase at around 420 GPa. This phase is metastable down to low pressures and could explain experimental observations of hcp impurities in fcc samples. We go on to find that YH10 adopts similar structures and discuss the sensitivity of superconductivity calculations to certain computational parameters.
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. | 260 | 170 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 232 | 269 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 205 | 262 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 270 | 324 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 250 | 425 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | 166 GPa | unknown |
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