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 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 sizeable. 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 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, in agreement with experiments, that 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.

arXiv comment10 pages, 4 figures

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