锗烷（GeH4）的高压超导相

Superconducting high pressure phase of GeH4

摘要: 通过从头算演化理论的结构预测方法，文章作者提出了GeH4的一个高压金属相结构（单斜C2/c）.这一结构包含奇特的“H2” 单元. 焓的计算结果表明，GeH4 在压力低于196 GPa时分解为单质Ge 和H2, 而在高于这一压力时C2/c结构稳定存在.在220 GPa压力下，线性响应微扰理论的计算结果表明，C2/c结构的电子-声子相互作用参数为1.12，其超导转变温度达到64 K.
- 锗烷 /
- 高压 /
- 超导电性 /
- 电子-声子相互作用
Abstract: Through ab initio evolutionary methodology, we reveal a high-pressure metallic structure of GeH4 with C2/c symmetry. This structure contains novel “H2” units. Enthalpy calculations suggest a wide decomposition (Ge+H2) pressure range of 0—196 GPa, above which the C2/c structure is stable. Perturbative linear response calculations for C2/c at 220 GPa predict a large electron-phonon coupling parameter of 1.12 and a resulting superconducting critical temperature of 64 K.
- GeH4 /
- high pressure /
- superconductivity /
- electron-phonon coupling

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