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ACS Publications. Most Trusted. Most Cited. Most Read
Unexpected Xe Cations and Superconductivity in Y–Xe Intermediate Compounds under Pressure

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2019, 123, 14, 9323-9330
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    Unexpected Xe Cations and Superconductivity in Y–Xe Intermediate Compounds under Pressure
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    • Dawei Zhou
      Dawei Zhou
      College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
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    • Dominik Szczęśniak
      Dominik Szczęśniak
      Institute of Physics, Jan Długosz University in Częstochowa, Ave. Armii Krajowej 13/15, Częstochowa 42-200, Poland
      More by Dominik Szczęśniak
      Orcidhttp://orcid.org/0000-0003-1880-1255
    • Jiahui Yu
      Jiahui Yu
      School of Electronic and Electrical Engineering, Nanyang Institute of Technology, Nanyang 473004, China
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    • Chunying Pu*
      Chunying Pu
      College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
      *E-mail: [email protected]
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      Orcidhttp://orcid.org/0000-0001-8449-0382
    • Xin Tang
      Xin Tang
      College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2019, 123, 14, 9323–9330
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    https://doi.org/10.1021/acs.jpcc.8b11077
    Published March 21, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    Pressure can dramatically affect the energy orbital filling in condensed matter systems, leading to the formation of novel compounds with unexpected behavior of electronic valence states. Herein, by using the unbiased structure searching techniques, we predict that the stable YXe, YXe2, YXe3, and Y3Xe intermetallic compounds can be formed under pressure. In the predicted Y–Xe systems, the Xe atoms are surprisingly observed to be positively charged, whereas the Y atoms act as oxidants. It is argued that such electron transfers from the Xe to Y atoms are caused by the pressure-induced changes of the energy orbital filling. Meanwhile, all predicted Y–Xe systems exhibit metallic character, where the YXe-Pbam, YXe-Pnnm, and YXe3-I4/mcm phases are additionally suggested to be potential phonon-mediated superconductors at high pressure, characterized by the critical transition temperatures of few Kelvins. Interestingly, it is also observed that the Peierls-type mechanism stabilizes the energetically most favorable YXe-Pbam phase. Thus, the present study promotes further understanding of the valence state behavior and the resulting electronic phenomena in the condensed matter systems at high pressure, with a special attention given to noble gas compounds.

    Copyright © 2019 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.8b11077.

    • Calculated electron–phonon coupling constants λ, average logarithmic frequencies ωlog, TC for the Pbam-YXe and Pnnm-Y3Xe phases and metal Y at 75 GPa (Table S1); comparison of the fitted Birch–Murnaghan equation of states for Pbam-YXe phase by using the calculated results from the PAW potentials and the full-potential LAPW methods (Figure S1) (PDF)

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    Cited By

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    This article is cited by 6 publications.

    1. Xinlei Gao, Shuli Wei, Yanhui Guo, Guowei Yin, Yue Meng, Xiaoshi Ju, Qiang Chang, Yuping Sun. A newly predicted stable calcium argon compound by ab initio calculations under high pressure. Journal of Physics: Condensed Matter 2024, 36 (9) , 095402. https://doi.org/10.1088/1361-648X/ad0e2e
    2. Qianyi Wang, Shoutao Zhang, Honggang Li, Hongbo Wang, Guangtao Liu, Jiangang Ma, Haiyang Xu, Hanyu Liu, Yanming Ma. Coexistence of superconductivity and electride states in Ca 2 H with an antifluorite-type motif under compression. Journal of Materials Chemistry A 2023, 11 (39) , 21345-21353. https://doi.org/10.1039/D3TA04418A
    3. Yifan Tian, John S. Tse, Guangtao Liu, Hanyu Liu. Predicted crystal structures of xenon and alkali metals under high pressures. Physical Chemistry Chemical Physics 2022, 24 (30) , 18119-18123. https://doi.org/10.1039/D2CP02657K
    4. Katerina P. Hilleke, Tiange Bi, Eva Zurek. Materials under high pressure: a chemical perspective. Applied Physics A 2022, 128 (5) https://doi.org/10.1007/s00339-022-05576-z
    5. Zhao Liu, Quan Zhuang, Fubo Tian, Defang Duan, Hao Song, Zihan Zhang, Fangfei Li, Hongdong Li, Da Li, Tian Cui. Proposed Superconducting Electride Li 6 C by s p -Hybridized Cage States at Moderate Pressures. Physical Review Letters 2021, 127 (15) https://doi.org/10.1103/PhysRevLett.127.157002
    6. Xin Du, Huan Lou, Jing Wang, Guochun Yang. Pressure-induced Na–Au compounds with novel structural units and unique charge transfer. Physical Chemistry Chemical Physics 2021, 23 (11) , 6455-6461. https://doi.org/10.1039/D0CP06191C
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2019, 123, 14, 9323–9330
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.8b11077
    Published March 21, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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