Modulation of the octahedral structure and potential superconductivity of La_(3)Ni_(2)O_(7)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 

机构地区：[1]Key Laboratory of Material Simulation Methods&Software of Ministry of Education,State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun,130012,China [2]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,Guangzhou,510275,China [3]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,Xi’an,710049,China [4]Institute of High Pressure Physics,School of Physical Science and Technology,Ningbo University,Ningbo,315211,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2025年第3期145-152,共8页中国科学:物理学、力学、天文学(英文版)

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 La_(3)Ni_(2)O_(7)uncovered a“right-triangle”shape of the superconducting dome in the pressure-temperature(P-T)phase diagram.Motivated by this,we perform theoretical first-principles studies of La_(3)Ni_(2)O_(7)with the pressure ranging from 0 to 100 GPa.Notably,we reveal a pressure dependence of the Ni-d_(z^(2))electron density at the Fermi energy(n_(z)^(E_(F)))that highly coincides with such shape.On this basis,we further explore the electronic structure under uniaxial stress.By tracking the stress response of n_(z)^(E_(F)),we propose that superconductivity can be achieved by applying only ~2GPa of compression along the c axis.The idea is further exemplified from the perspectives of lattice distortion,band structure,Fermi surface and superconducting phase coherence.We also discuss the possible charge modulation under the stress and provide an insight into the relation between nz E Fand the superconducting T_(c)in La_(3)Ni_(2)O_(7)system.Our study provides new routes to the search of high-T_(c)superconductors in future experiments.

关 键 词：nickelate superconductors density functional theory strong correlated systems strain engineering 

分 类 号：O511[理学—低温物理]