Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation

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• 作者：Yunxian Liu ; Defang Duan ; Xiaoli Huang ; Fubo Tian ; Da Li ; Xiaojing Sha ; Chao Wang ; Huadi Zhang ; Ting Yang ; Bingbing Liu ; Tian Cui
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：July 16, 2015
• 年：2015
• 卷：119
• 期：28
• 页码：15905-15911
• 全文大小：611K
• ISSN：1932-7455

文摘

The pressure-induced new structures and properties of osmium hydrides were systematically explored in a wide pressure range 0鈥?00 GPa using ab initio methods. Three stable stoichiometries, that is, OsH, OsH₃, and OsH₆, are predicted above 50 GPa. The above hydrides exhibit metallic character with the notable band structures exception of OsH₆. It is interesting to note that the phase P2₁/c of hydrogen-rich OsH₆ adopts intriguing structures with H₂ units. The electron鈥損honon coupling calculations indicate that the superconducting critical temperature (T_c) values of Fm-3m-OsH is 2.1 K at 100 GPa. Comparing to pure Os, the addition of hydrogen is in favor of improving the superconducting temperature.