超导电性
相(物质)
化学
电子结构
热力学
计算化学
凝聚态物理
物理
有机化学
作者
Yan-Li Ning,Wen-Hua Yang,Qing-Jun Zang,Wen-Cai Lu
标识
DOI:10.1016/j.physb.2017.08.051
摘要
Abstract Using genetic algorithm (GA) method combined with first-principles calculations, the structures, dynamical and thermodynamic stabilities of GaH 5 were studied. The calculated results suggested that at the pressure range 150–400 GPa, the P2 1 /m phase of GaH 5 is the most favorable phase and dynamically stable, but thermodynamically it is unstable and can decompose into GaH 3 and H 2 . The superconducting property of GaH 5 was further calculated, and the predicted superconducting transformation temperature T c of GaH 5 P2 1 /m phase is about 35.63 K at 250 GPa. Besides, we compared the GaH 5 and GaH 3 superconducting properties, and found that GaH 3 -Pm-3n structure has a larger DOS near Fermi level than GaH 5 -P2 1 /m structure, which may be the main reason causing higher T c of GaH 3 than GaH 5 .
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