Portal de Periódicos da CAPES

Stability and properties of the Ru–H system at high pressure

2015; Royal Society of Chemistry; Volume: 18; Issue: 3 Linguagem: Inglês

10.1039/c5cp06617d

1463-9084

Yunxian Liu, Defang Duan, Fubo Tian, Chao Wang, Yanbin Ma, Da Li, Xiaoli Huang, Bingbing Liu, Tian Cui,

Advanced Chemical Physics Studies

We report on a first-principles study of the phase diagram, structures and properties of the Ru-H system in the H-rich regime over a wide range of pressures. The results show that RuH is thermodynamically stable and can coexist with RuH3 and RuH6 under pressure. RuH and RuH3 stoichiometries exhibit metallic character as a result of notable band structures, while RuH6 is a semiconductor. Strikingly, some hydrogen atoms pairwise couple into H2 units in the RuH6 compound. An estimation of superconducting transition temperature Tc is carried out by applying the Allen-Dynes modified McMillan equation for Fm3[combining macron]m (RuH), Pm3[combining macron]m (RuH3), and Pm3[combining macron]n (RuH3) structures and the resulting Tc reaches 0.41, 3.57 and 1.25 K at different pressures, respectively.