Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure

Abstract

The recent discovery of superconductivity with a transition temperature $T_c$ exceeding 40 K in La${}_3$Ni${}_2$O${}_7$ and (La,Pr)${}_3$Ni${}_2$O${}_7$ 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 La${}_3$Ni${}_2$O${}_7$ thin film based on the Ni$-e_g$ orbitals. Our analysis of the Fermi surface reveals three electron pockets ($\hat{I}\pm ,\hat{I}{\pm }^{\prime },{\hat{I}}^2$) and two hole pockets ($γ,γ^{\prime}$), where the additional $\hat{I}{\pm }^{\prime }$ and $γ^{\prime}$ 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 ${\hat{I}}^3$ pocket, which is predominantly derived from the Ni$-d_{z^2}$ orbital. Our results provide a theoretical foundation for understanding the electronic and magnetic properties of La${}_3$Ni${}_2$O${}_7$ thin films.