Pressure-induced structural,electronic,and superconducting phase transitions in TaSe_(3)  

作　　者：Yuhang Li Pei Zhou Chi Ding Qing Lu Xiaomeng Wang Jian Sun 李宇航;周佩;丁驰;鲁清;王晓梦;孙建(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)

机构地区：[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

出　　处：《Chinese Physics B》2024年第10期88-94,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.12304022 and 52361035);the Fundamental Research Funds for the Central Universities.The calculations were carried out using supercomputers at the School of Physics at Ningxia University.

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).

关 键 词：high pressure transition metal trichalcogenides phase transition SUPERCONDUCTIVITY 

分 类 号：O469[理学—凝聚态物理]