Trilayer multi-orbital models of $\mathrm{La_{4}Ni_{3}O_{10}}$

Abstract

Recently, the discovery of superconductivity in Ruddlesden-Popper (RP) $\mathrm{La_4Ni_3O_{10}}$ under pressure has further expanded the realm of nickelate-based superconductor family. In this paper, we performed a first-principle study of $\mathrm{La_4Ni_3O_{10}}$ for both $P2_1/a$ phase at ambient pressure and $I4/mmm$ phase at high pressure, with $U$=0, 3.5\ eV. Our results confirmed the characteristic upward shift of Ni-$d_{z^2}$ bonding band under pressure. Moreover, our analysis of electronic spectrum and orbital occupancy unveil the dynamic mechanism of electronic reconstructions under pressure, embedded in a critical dual effect. Based on our results, we further proposed a trilayer two-orbital model by performing Wannier downfolding on Ni-$e_g$ orbitals. Our model reveals four Fermi surface sheets with $\alpha,\beta,\beta^\prime,\gamma$ pockets, bearing resemblance to that of bilayer $\mathrm{La_3Ni_2O_7}$. According to the model, our calculated spin susceptibility under random phase approximation shows that $d_{x^2-y^2}$ orbital is also important for the magnetic fluctuation in RP series. Finally, a high energy sixteen-orbital model with direct $dp,pp$ hoppings is proposed, which implies that $\mathrm{La_4Ni_3O_{10}}$ also lies in charge-transfer picture within Zaanen-Sawatzky-Allen scheme. Our exposition of electronic reconstructions and multi-orbital models shed light on theoretical electronic correlation study and experimental exploration of lower pressure superconductor in RP series.