Metallic and superconducting gallane under high pressure
Guoying Gao, Hui Wang, Aitor Bergara, Yinwei Li, Guangtao Liu, Yanming Ma
DOI 10.1103/PhysRevB.84.064118 · Physical Review B
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Abstract
Using our newly developed particle swarm optimization algorithm on crystal structural prediction, we characterized the pressure-induced structural transition sequence of gallane (GaH3). As has been observed in alane (AlH3), enthalpy calculations reveal that the Pm3¯n structure of GaH3 becomes stable above 160 GPa, below which it is unstable with respect to elemental decomposition. Interestingly, the Pm3¯n structure is metallic, and the application of the Allen-Dynes modified McMillan equation reveals a high superconducting transition temperature (Tc), which reaches 86 K at 160 GPa and increases with decreasing pressure (Tc = 102 K at 120 GPa). Our band structure calculations demonstrate that GaH3 within the Pm3¯n structure is a highly ionic solid, where the ionicity of H atoms plays an important role in the predicted high temperature superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| GaH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 86 | 160 GPa | unknown |
| GaH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 102 | 120 GPa | unknown |
| GaH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 60 | 240 GPa | unknown |
| AlH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | 100 GPa | unknown |
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