Xiao Z Yan, Xing Z Zhou, Chao-Fei Liu, Yin-Li Xu, Yi-Bin Huang, Xiao W Sheng, Yang-Mei Chen
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First-principles study on stability and superconductivity of ternary hydride LaYH
x
(x = 2, 3, 6 and 8)
Recent studies have shown that the La- and Y-hydrides can exhibit significant superconducting properties under high pressures. In this paper, we investigate the stability, electronic and superconducting properties of LaYH
x
(x=2, 3, 6 and 8) under 0-200 GPa. It is found that LaYH2 stablizes in the C2/m phase at ambient pressure, and transforms to the Pmmn phase at 67 GPa. LaYH3 stablizes in the C2/m phase at ambient pressure, and undergoes a phase transition of C2/m→P21/m→R3m at 12 and 87 GPa, respectively. LaYH6 stablizes in the P43212 phase at ambient pressure, and undergoes a phase transition of P43212→P4/mmm→ Cmcm at 28 GPa and 79 GPa, respectively. LaYH8 stablizes in the Imma phase at 60 GPa and transforms to the P4/mmm phase at 117 GPa. Calculations of the electronic band structures show that the P4/mmm-LaYH8 and all phases of LaYH2 and LaYH3 exhibt metallic character. For the metallic phases, we then study their superconducting properties. The calculated superconducting transition temperatures (Tc
) are 0.47 K for C2/m-LaYH2 at 0 GPa, 0 K for C2/m-LaYH3 at 0 GPa, and 55.51 K for P4/mmm-LaYH8 at 50 GPa, respectively.
期刊介绍:
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.