Renormalization of effective interactions in a negative charge transfer insulator

Abstract

We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate ${\mathrm{LuNiO}}_{3}$ involving the partially occupied ${e}_{g}$ states only. The calculation uses the constrained random-phase approximation and reveals that the effective on-site Coulomb repulsion is strongly reduced by screening effects involving the oxygen-$p$ and nickel-${t}_{2g}$ states. The long-range component of the effective low-energy interaction is also found to be sizable. As a result, the effective on-site interaction between parallel-spin electrons is reduced down to a small negative value. This validates effective low-energy theories of these materials that were proposed earlier. Electronic structure methods combined with dynamical mean-field theory are used to construct and solve an appropriate low-energy model and explore its phase diagram as a function of the on-site repulsion and Hund's coupling. For the calculated values of these effective interactions, we find that in agreement with experiments, ${\mathrm{LuNiO}}_{3}$ is a metal without disproportionation of the ${e}_{g}$ occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator.