Bilayer Two-Orbital Model of La_{3}Ni_{2}O_{7} under Pressure
Zhihui Luo1, Xunwu Hu1, Meng Wang1
1Center 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.
Abstract:
The newly discovered Ruddlesden-Popper bilayer La_{3}Ni_{2}O_{7} reaches a remarkable superconducting transition temperature T_{c}≈80 K under a pressure of above 14 GPa. Here we propose a minimal bilayer two-orbital model of the high-pressure phase of La_{3}Ni_{2}O_{7}. Our model is constructed with the Ni-3d_{x^{2}-y^{2}}, 3d_{3z^{2}-r^{2}} orbitals by using Wannier downfolding of the density functional theory calculations, which captures the key ingredients of the material, such as band structure and Fermi surface topology. There are two electron pockets, α, β, and one hole pocket, γ, on the Fermi surface, in which the α, β pockets show mixing of two orbitals, while the γ pocket is associated with Ni-d_{3z^{2}-r^{2}} orbital. The random phase approximation spin susceptibility reveals a magnetic enhancement associated with the d_{3z^{2}-r^{2}} state. A higher energy model with O-p orbitals is also provided for further study.
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