中国物理B ›› 2024, Vol. 33 ›› Issue (10): 106102-106102.doi: 10.1088/1674-1056/ad6f92
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 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
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 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
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, 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$_{3}$.
中图分类号: (Crystallographic aspects of phase transformations; pressure effects)
- 61.50.Ks