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Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO₃

Maximilian E. Merkel1, Claude Ederer1*

1 Materials Theory, ETH Zürich, 8093 Zürich, Switzerland

* Corresponding authors emails: claude.ederer@mat.ethz.ch
DOI10.24435/materialscloud:1c-m7 [version v1]

Publication date: Jan 24, 2024

How to cite this record

Maximilian E. Merkel, Claude Ederer, Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO₃, Materials Cloud Archive 2024.13 (2024), https://doi.org/10.24435/materialscloud:1c-m7


We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO₃ 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 CaFeO₃ 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 CaFeO₃. 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.

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2.6 KiB Description of the contents of data.tar.gz and short instructions on DFT and cRPA workflow
427.4 MiB tar.gz archive with all data and scripts for Fig. 2-3 and Table I-IV


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External references

Preprint (Preprint to the paper where the data and plots are discussed)
Journal reference (Paper where the data and plots are discussed)


perovskite charge disproportionation constrained random-phase approximation metal-insulator transition

Version history:

2024.13 (version v1) [This version] Jan 24, 2024 DOI10.24435/materialscloud:1c-m7