Year: 2015
Type: preprint
Abstract: The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br, and H$_7$Br were uncovered at high pressure. The results show that HBr is stable below 64 GPa, then decomposes into new compound H$_2$Br and Br$_2$ molecular crystal. For H$_2$Br and H$_3$Br compounds, they were found to become stable above 30 GPa and 8 GPa, respectively. In addition, we accidentally discovered the triangular H$_3^+$ species in H$_5$Br compounds at 100 GPa. Further electron-phonon coupling calculations predicted that hydrogen-rich H$_2$Br and H$_4$Br compounds are superconductors with critical temperature of superconductivity $T_c$ of 12.1 K and 2.4 K at 240 GPa, respectively.
Source: arXiv (Cornell University)
Authors: Duan, Defang, Tian, Fubo, Huang, Xiaoli, Li, Da, Yu, Hongyu, Liu, Yunxian, Ma, Yanbin, Liu, Bingbing, Cui, Tian
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1837669364