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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 |
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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$_{3}$.
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Received: 26 June 2024
Revised: 14 August 2024
Accepted manuscript online: 15 August 2024
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PACS:
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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74.25.-q
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(Properties of superconductors)
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| 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
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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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