Modulation of the Octahedral Structure and Potential Superconductivity of La3Ni2O7 at Ambient Pressure by Compressive Strain

• DOI: 10.48550/arxiv.2404.11001
• Publication Date: 2024-04-16
• Authors: Zihao Huo; Peng Zhang; Aiqin Yang; Zhengtao Liu; Xiangru Tao; Zihan Zhang; Qiwen Jiang; Wenxuan Chen; Defang Duan; Tian Cui
• Keywords: Strain (injury); Ambient pressure; Modulation (music)

Superconductivity at Tc = 80 K has recently been reported above 14 GPa in La3Ni2O7, which thus introduces a new family of high-temperature superconductors. Using first-principles calculation with Coulomb repulsion, we unveil surprising route to obtain superconductivity La3Ni2O7 ambient pressure by introducing compressive strain along the [001] direction. The shape NiO6 octahedra affect Ni-3dz2 density states (DOS) Fermi level, and it can be modulated applying instead hydrostatic pressure. Notably, when octahedral regularity parameter defined herein is R ~ 4%, acquires high DOS hole pocket. Our study indicates path for obtaining elucidates relationship between structural properties superconductivity.