Modulation of the octahedral structure and potential superconductivity of La3Ni2O7 through strain engineering

作     者：Zihao Huo Zhihui Luo Peng Zhang Aiqin Yang Zhengtao Liu Xiangru Tao Zihan Zhang Shumin Guo Qiwen Jiang Wenxuan Chen Dao-Xin Yao Defang Duan Tian Cui 

作者机构：Key Laboratory of Material Simulation Methods & Software of Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Center for Neutron Science and Technology Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices State Key Laboratory of Optoelectronic Materials and Technologies School of Physics Sun Yat-sen University MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics School of Physics Xi'an Jiaotong University Institute of High Pressure Physics School of Physical Science and Technology Ningbo University 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学:物理学 力学 天文学(英文版))

年 卷 期：2025年

核心收录：

学科分类：080705[工学-制冷及低温工程] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0807[工学-动力工程及工程热物理] 0702[理学-物理学] 

基　　金：supported by the National Key R&D Program of China (Grant Nos. 2022YFA1402304, and 2022YFA1402802) the National Natural Science Foundation of China (Grant Nos. 12122405, 52072188, 12274169, 12494591, and 92165204) the Program for Science and Technology Innovation Team in Zhejiang (Grant No. 2021R01004) the Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices (Grant No. 2022B1212010008) the Fundamental Research Funds for the Central Universities (Grant Nos. xzy022023011, and xhj03202101404) the Research Center for Magnetoelectric Physics of Guangdong Province (Grant No. 2024B0303390001) the Guangdong Provincial Quantum Science Strategic Initiative (Grant No. GDXZ2401010) 

摘      要：The recent transport measurements of La3Ni2O7uncovered a“right-triangleshape of the superconducting dome in the pressure-temperature （P-T） phase *** by this,we perform theoretical first-principles studies of La3Ni2O7with the pressure ranging from 0 to 100 ***,we reveal a pressure dependence of the Ni-d2zelectron density at the Fermi energy (nE Fz) that highly coincides with such *** this basis,we further explore the electronic structure under uniaxial *** tracking the stress response of nE Fz,we propose that superconductivity can be achieved by applying only～2 GPa of compression along the c *** idea is further exemplified from the perspectives of lattice distortion,band structure,Fermi surface and superconducting phase *** also discuss the possible charge modulation under the stress and provide an insight into the relation between nE Fzand the superconducting Tcin *** study provides new routes to the search of high-Tcsuperconductors in future experiments.