Crystal structures and superconductivity of technetium hydrides under pressure

文献情報

出版日 2016-09-27

DOI 10.1039/C6CP05702K

インパクトファクター 3.676

著者

Xiaofeng Li, Hanyu Liu, Feng Peng

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要旨

Guided by a simple strategy in search of new superconducting materials, we have performed extensive simulations on crystal structures and electronic properties of Tc–H compounds at high pressures. Three stoichiometries, namely TcH, TcH2, and TcH3, were predicted to be stable under high pressure. The chemical bonding characters of Tc–H compounds were investigated by introducing the electron localization function and electronic projected density of states, which show that the stable Tc–H compounds including TcH, TcH2 and TcH3 are all classified as ionic crystals as a result of Tc → H charge transfer. Based on the Bardeen–Cooper–Schrieffer theory and estimated from the Allen–Dynes modified McMillan equation, the superconducting critical temperature (Tc) values of the I4/mmm phase for TcH2 are 5 K at 100 GPa and 11 K at 200 GPa. Moreover, it is found that Cmcm-TcH2 and P42/mmc-TcH3 at 300 GPa have Tc values of 9 K and 10 K, respectively. Our current results significantly enrich the crystal structures of the Tc–H system and provide a further understanding of their structural features and physical properties.

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.

Crystal structures and superconductivity of technetium hydrides under pressure

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