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

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外文摘要：TaSe3 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 TaSe3 up to 100 GPa.In addition to the ambient pressure phase(P21/m-Ⅰ),we identified three high-pressure phases:P21/m-Ⅱ,Pnma,and Pmma.For the P21/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 TaSe3.

外文关键词：

high pressuretransition metal trichalcogenidesphase transitionsuperconductivity

作者：

李宇航、周佩、丁驰、鲁清、王晓梦、孙建

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作者单位：

School of Physics,Ningxia University,Yinchuan 750021,China

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

基金：

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaFundamental Research Funds for the Central Universities

项目编号：

1230402252361035

出版年：

2024

DOI：

10.1088/1674-1056/ad6f92

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

年,卷(期)：2024.33(10)