writer：Yan-Li Ning, Wen-Hua Yang，Qing-Jun Zang, Wen-Cai Lu*
keywords：Superconductivity; High pressure; Gallium hydride
source：期刊
specific source：Physica B: Condensed Matter (2017)
Issue time：2017年
Using genetic algorithm (GA) method combined with first-principles calculations, the structures, dynamical and thermodynamic stabilities of GaH₅ were studied. The calculated results suggested that at the pressure range 150–400 GPa, the P2₁/m phase of GaH₅ is the most favorable phase and dynamically stable, but thermodynamically it is unstable and can decompose into GaH₃ and H₂. The superconducting property of GaH₅ was further calculated, and the predicted superconducting transformation temperature T_c of GaH₅ P2₁/m phase is about 35.63 K at 250 GPa. Besides, we compared the GaH₅ and GaH₃ superconducting properties, and found that GaH₃-Pm-3n structure has a larger DOS near Fermi level than GaH₅-P2₁/m structure, which may be the main reason causing higher T_c of GaH₃ than GaH₅.