The recent discovery of superconductivity with a transition temperature Tc exceeding 40 K in La3Ni2O7 and (La,Pr)3Ni2O7 thin films at ambient pressure marks a significant breakthrough in the field of nickelate superconductors. Using density functional theory (DFT), we propose a double-stacked two-orbital effective model for La3Ni2O7 thin film based on the Ni−eg orbitals. Our analysis of the Fermi surface reveals three electron pockets (α,α′,β) and two hole pockets (γ,γ′), where the additional α′ and γ′ pockets arise from inter-stack interactions. Furthermore, we introduce a high-energy model that incorporates O−p orbitals to facilitate future studies. Calculations of spin susceptibility within the random phase approximation (RPA) indicate that magnetic correlations are enhanced by nesting of the γ pocket, which is predominantly derived from the Ni−dz2 orbital. Our results provide a theoretical foundation for understanding the electronic and magnetic properties of La3Ni2O7 thin films.
@article{arxiv.2503.17223,
title = {Electronic structures and multi-orbital models of La$_3$Ni$_2$O$_7$ thin films at ambient pressure},
author = {Xunwu Hu and Wenyuan Qiu and Cun-Qun Chen and Zhihui Luo and Dao-Xin Yao},
journal= {arXiv preprint arXiv:2503.17223},
year = {2026}
}