2015/03/30 by Yunxian Liu, Liu, Yunxian, Defang Duan +19
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Nuclear Materials and Properties #Rare-earth and actinide compounds #Superconductivity (cond-mat.supr-con) #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.48550/arxiv.1503.08587
14 pages, 5 figures
arxiv created 2015/03/30 · openalex publication_date 2015/03/30 · arxiv updated 2015/03/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several stoichiometries (PoH, \textrmPoH_\textrm2, \textrmPoH4 and \textrmPoH6) are predicted to stabilize in the excess hydrogen environment. All of the reported hydrides, exception of PoH, exhibit intriguing structural character with the appearing \textrmH2 units. Moreover, our electronic band structure and the projected density of states (PDOS) demonstrate that these energetically stable phases are metallic. The application of the Allen-Dynes modified McMillan equation with the calculated electron-phonon coupling parameter reveals that \textrmPoH4 is a superconductor with a critical temperature Tc of 41.2-47.2 K at 300 GPa.