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Volume 39 Issue 8
Aug 2025
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Chinese Journal of High Pressure Physics  > 2025  >  39(8): 081101.
XU Wei, QI Wenming, ABDUGOPUR Hadiqa, LU Guihua, WEI Lai, LI Peng, GAO Min. First-Principles Study of the Structural Phase Transition and Physical Properties in NaI under High Pressure[J]. Chinese Journal of High Pressure Physics, 2025, 39(8): 081101. doi: 10.11858/gywlxb.20251028
Citation: XU Wei, QI Wenming, ABDUGOPUR Hadiqa, LU Guihua, WEI Lai, LI Peng, GAO Min. First-Principles Study of the Structural Phase Transition and Physical Properties in NaI under High Pressure[J]. Chinese Journal of High Pressure Physics, 2025, 39(8): 081101. doi: 10.11858/gywlxb.20251028
shu

First-Principles Study of the Structural Phase Transition and Physical Properties in NaI under High Pressure

doi: 10.11858/gywlxb.20251028
  • 1.

    Xinjiang Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi 830046, Xinjiang, China

  • 2.

    Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China

  • 3.

    Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, College of Physical Science and Technology, Yili Normal University, Yining 835000, Xinjiang, China

  • Received Date: 17 Feb 2025
  • Rev Recd Date: 14 Apr 2025
    • Available Online: 17 Apr 2025
  • Issue Publish Date: 05 Aug 2025
    Abstract
  • It has been shown that NaI undergoes a pressure-induced phase transition which is different from other alkali metal halides such as NaCl. Previous X-ray diffraction experiments show that NaI will experience a structure phase transition from B1 to B33 phase under high pressure. However, there may exist pressure difference of the structure phase transition in experiments due to the lack of pressure transmit medium and the high water absorption of NaI. In this study, we predict the structural phase transition from B1−B33 phase at 20 GPa based on density functional theory of the first principles calculation method. The results of the theoretical calculations confirm the previous reported data, but the calculated pressure of the phase transition is slightly lower than the experimental value. In addition, detailed evolution of physical properties in NaI under high pressure was investigated. The band gap of NaI shows a gradual closure with increasing pressure, while its brittleness and ultraviolet light reflectance exhibit an enhancement. This work establishes a theoretical foundation for exploring the potential applications of alkali metal halides under extreme conditions.

     

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