Superexchange and charge transfer in the nickelate superconductor La_(3)Ni_(2)O_(7) under pressure

Recently, a bulk nickelate superconductor La_(3)Ni_(2)O_(7) is discovered at pressures with a remarkable high transition temperature T_(c)~ 80 K. Here, we study a Hubbard model with tight-binding parameters derived from ab initio calculations of La_(3)Ni_(2)O_(7),by employing large scale determinant quantum Monte Carlo and cellular dynamical mean-field theory. Our result suggests that the superexchange couplings in this system are comparable to that of cuprates. The system is a charge transfer insulator as the hole concentration becomes four per site at large Hubbard U. Upon hole doping, two low-energy spin-singlet bands emerge in the system exhibiting distinct correlation properties: while the one composed of the out-of-plane Ni-d_(3z^(2)-r^(2)) and O-p_(z) orbitals demonstrates strong antiferromagnetic correlations and narrow effective bandwidth, the in-plane singlet band consisting of the Ni-d_(x^(2)-y^(2)) and O-p_(x)/p_(y) orbitals is in general more itinerant. Over a broad range of hole doping, the doped holes occupy primarily the d_(x^(2)-y^(2)) and p_(x)/p_(y) orbitals, whereas the d_(3z^(2)-r^(2)) and p_(z) orbitals retain underdoped. We propose an effective t-J model to capture the relevant physics and discuss the implications of our result for comprehending the La_(3)Ni_(2)O_(7) superconductivity.