Enhancement of Tc in the atomic phase of iodine-doped hydrogen at high pressures

文献情報

出版日 2015-11-11

DOI 10.1039/C5CP05218A

インパクトファクター 3.676

著者

Defang Duan, Fubo Tian, Yunxian Liu, Xiaoli Huang, Da Li, Hongyu Yu, Yanbin Ma, Bingbing Liu, Tian Cui

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要旨

The high-pressure structures and superconductivity of iodine-doped hydrogen have been studied by ab initio calculations. Above 100 GPa, we discover a stable phase with Pnma symmetry in the H2I stoichiometry that consists of a monatomic iodine tube trapping hydrogen molecular units. Interestingly, H2 molecular units dissociate and form a novel atomic phase with Rm symmetry at 246 GPa. Further electron–phonon coupling calculations predict the critical temperature of superconductivity Tc to be 3.8 K for the Pnma phase and 33 K for the Rm phase at 240 GPa. Significantly, the Tc of the Rm phase is enhanced approximately 8 times that of the Pnma phase, which is mainly attributed to the reason that H2 molecules are broken exhibiting an atomic character in the Rm phase.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Enhancement of Tc in the atomic phase of iodine-doped hydrogen at high pressures

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