Effective model and electron correlations in trilayer nickelate superconductor La4Ni3O10

Abstract

Abstract Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La4Ni3O10 through a pressure-induced structure transition. Here we explore the evolution of electronic structures and electronic correlations in different phases of La4Ni3O10 under corresponding pressure regions, by using density functional theory (DFT) combined with dynamical mean-field theory (DMFT). Similar to bilayer superconductor La3Ni2O7, the electronic bands in superconducting La4Ni3O10 are dominated by Ni-3 d x 2 − y 2 and 3 d z 2 orbits near the Fermi level, in contrast, the inner Ni–O plane in La4Ni3O10 generates a doublet hole-pocket Fermi surfaces around the Brillouin-zone corner, meanwhile one branch of the Ni- 3 d z 2 bands is pushed very close above the Fermi level, which can induce an electron pocket through small electron doping. The DFT+DMFT simulations suggest that the electronic correlations only give minor modification to the Fermi surfaces, meanwhile the Ni- 3 d z 2 and 3 d x 2 − y 2 states on outer Ni–O layers have considerable greater mass enhancements than on the inner layer. The sensitiveness of electronic structure under doping and unique layer dependence of correlation suggest a distinct superconducting mechanism with respect to bilayer La3Ni2O7. Based on the DFT and DFT+DMFT simulations, we eventually derive a trilayer effective tight-binding model, which can produce rather precise electronic bands and Fermi surfaces, hence can serve as an appropriate model to further study the superconducting mechanism and paring symmetry in trilayer La4Ni3O10.