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
Abstract TaSe 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 up to 100 GPa. In addition to the ambient pressure phase (-I), we identified three high-pressure phases: -II, Pnma, and Pmma. For the -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.
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12304022 and 52361035) and the Fundamental Research Funds for the Central Universities.
Corresponding Authors:
Xiaomeng Wang, Jian Sun
E-mail: xiaomengwang@nxu.edu.cn;jiansun@nju.edu.cn
Cite this article:
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) Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3 2024 Chin. Phys. B 33 106102
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