中国物理B ›› 2024, Vol. 33 ›› Issue (10): 106102-106102.doi: 10.1088/1674-1056/ad6f92

• • 上一篇    下一篇

Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3

Yuhang Li(李宇航)1, Pei Zhou(周佩)1, Chi Ding(丁驰)2, Qing Lu(鲁清)2, Xiaomeng Wang(王晓梦)1,†, and Jian Sun(孙建)2,‡   

  1. 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
  • 收稿日期:2024-06-26 修回日期:2024-08-14 接受日期:2024-08-15 发布日期:2024-09-21
  • 通讯作者: Xiaomeng Wang, Jian Sun E-mail:xiaomengwang@nxu.edu.cn;jiansun@nju.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12304022 and 52361035) and the Fundamental Research Funds for the Central Universities.

Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3

Yuhang Li(李宇航)1, Pei Zhou(周佩)1, Chi Ding(丁驰)2, Qing Lu(鲁清)2, Xiaomeng Wang(王晓梦)1,†, and Jian Sun(孙建)2,‡   

  1. 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:2024-06-26 Revised:2024-08-14 Accepted:2024-08-15 Published:2024-09-21
  • Contact: Xiaomeng Wang, Jian Sun E-mail:xiaomengwang@nxu.edu.cn;jiansun@nju.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12304022 and 52361035) and the Fundamental Research Funds for the Central Universities.

PDF (PC)

3

赞

摘要： 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, Pmma, 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$_{3}$.

关键词: high pressure, transition metal trichalcogenides, phase transition, superconductivity

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, Pmma, 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$_{3}$.

Key words: high pressure, transition metal trichalcogenides, phase transition, superconductivity

中图分类号:  (Crystallographic aspects of phase transformations; pressure effects)

  • 61.50.Ks
61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 71.20.-b (Electron density of states and band structure of crystalline solids) 74.25.-q (Properties of superconductors)