Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO_{3}

• Published in: Physical review research 2024-03, Vol.6 (1), p.013230
• Main Authors: Maximilian E. Merkel, Claude Ederer
• Format: Article
• Language: English
• ISSN: 2643-1564
• DOI: 10.1103/PhysRevResearch.6.013230

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 in which 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), we assess the dependence of the interaction on the choice of correlated orbitals, and we 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.