Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$

Abstract

We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO${}_3$ using the constrained random-phase approximation (cRPA). While in many correlated materials, the formation of a Mott-insulating state is driven by a large local Coulomb repulsion, represented by the Hubbard $U$, several cases have been identified more recently where $U$ is strongly screened and instead the Hund's interaction $J$ dominates the physics. Our results confirm a strong screening of the local Coulomb repulsion $U$ in CaFeO${}_3$ whereas $J$ is much less screened and can thus stabilize a charge-disproportionated insulating state. This is consistent with the case of the rare-earth nickelates where similar behavior has been demonstrated. In addition, we validate some common assumptions used for parametrizing the local electron-electron interaction in first-principles calculations based on density-functional theory (DFT), assess the dependence of the interaction on the choice of correlated orbitals, and discuss the use of the calculated interaction parameters in DFT+$U$ calculations of CaFeO${}_3$. Our work also highlights certain limitations for the direct use of cRPA results in DFT-based first-principles calculations, in particular for systems with strong entanglement between the correlated and uncorrelated bands.

arXiv commentThe supporting data for this article are openly available from the Materials Cloud Archive, https://doi.org/10.24435/materialscloud:1c-m7

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