文章基本信息

标题：Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
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作者：Defang Duan ; Yunxian Liu ; Fubo Tian 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：4
期号：1
DOI：10.1038/srep06968
语种：English
出版社：Springer Nature
摘要：The high pressure structures, metallization, and superconductivity of recently synthesized H₂-containing compounds (H₂S)₂H₂ are elucidated by ab initio calculations. The ordered crystal structure with P 1 symmetry is determined, supported by the good agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. The Cccm structure is favorable with partial hydrogen bond symmetrization above 37 GPa. Upon further compression, H₂ molecules disappear and two intriguing metallic structures with R 3m and Im- 3 m symmetries are reconstructive above 111 and 180 GPa, respectively. The predicted metallization pressure is 111 GPa, which is approximately one-third of the currently suggested metallization pressure of bulk molecular hydrogen. Application of the Allen-Dynes-modified McMillan equation for the Im- 3 m structure yields high T _c values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H₂-rich van der Waals compounds and MH₃ type hydride thus far.