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Yuhang Li(李宇航), Pei Zhou(周佩), Chi Ding(丁驰), Qing Lu(鲁清), Xiaomeng Wang(王晓梦), and Jian Sun(孙建). 2024: Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3, Chinese Physics B, 33(10): 106102. doi: 10.1088/1674-1056/ad6f92
Citation: Yuhang Li(李宇航), Pei Zhou(周佩), Chi Ding(丁驰), Qing Lu(鲁清), Xiaomeng Wang(王晓梦), and Jian Sun(孙建). 2024: Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3, Chinese Physics B, 33(10): 106102. doi: 10.1088/1674-1056/ad6f92
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Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3

  • 1 School of Physics, Ningxia University, Yinchuan 750021, China;

  • 2 National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China

  • Received Date: 26/06/2024
    Accepted Date: 14/08/2024
  • Fund Project:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 12304022 and 52361035) and the Fundamental Research Funds for the Central Universities.

  • TaSe$_{3}$ has garnered significant research interests due to its unique quasi-one-dimensional crystal structure, which gives rise to distinctive properties. Using crystal structure search and first-principles calculations, we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe$_{3}$ up to 100 GPa. In addition to the ambient pressure phase ($P2_{1}/m$-I), we identified three high-pressure phases: $P2_{1}/m$-II, Pnma, and Pmma. For the $P2_{1}/m$-I phase, the inclusion of spin-orbit coupling (SOC) results in significant SOC splitting and changes in the band inversion characteristics. Furthermore, band structure calculations for the three high-pressure phases indicate metallic natures, and the electron localization function suggests ionic bonding between Ta and Se atoms. Our electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa. This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe$_{3}$.
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Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3

  • Received Date: 26/06/2024
  • Accepted Date: 14/08/2024
Fund Project: 

Abstract: TaSe$_{3}$ has garnered significant research interests due to its unique quasi-one-dimensional crystal structure, which gives rise to distinctive properties. Using crystal structure search and first-principles calculations, we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe$_{3}$ up to 100 GPa. In addition to the ambient pressure phase ($P2_{1}/m$-I), we identified three high-pressure phases: $P2_{1}/m$-II, Pnma, and Pmma. For the $P2_{1}/m$-I phase, the inclusion of spin-orbit coupling (SOC) results in significant SOC splitting and changes in the band inversion characteristics. Furthermore, band structure calculations for the three high-pressure phases indicate metallic natures, and the electron localization function suggests ionic bonding between Ta and Se atoms. Our electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa. This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe$_{3}$.

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