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Metallic and superconducting gallane under high pressure

AutorGao, Guoying; Wang, Hui; Bergara, Aitor ; Ma, Yanming
Fecha de publicación2011
EditorAmerican Physical Society
CitaciónPhysical Review B 84(6): 064118 (2011)
ResumenUsing 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 Pm3̄n structure of GaH3 becomes stable above 160 GPa, below which it is unstable with respect to elemental decomposition. Interestingly, the Pm3̄n 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 GaH 3 within the Pm3̄n structure is a highly ionic solid, where the ionicity of H atoms plays an important role in the predicted high temperature superconductivity. © 2011 American Physical Society.
URIhttp://hdl.handle.net/10261/50703
DOI10.1103/PhysRevB.84.064118
Identificadoresdoi: 10.1103/PhysRevB.84.064118
issn: 1098-0121
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