<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Merkel, Maximilian E.</dc:creator> <dc:creator>Ederer, Claude</dc:creator> <dc:date>2024-01-24</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2024.13</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:1c-m7</dc:identifier> <dc:identifier>mcid:2024.13</dc:identifier> <dc:identifier>oai:materialscloud.org:2042</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>perovskite</dc:subject> <dc:subject>charge disproportionation</dc:subject> <dc:subject>constrained random-phase approximation</dc:subject> <dc:subject>metal-insulator transition</dc:subject> <dc:title>Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO₃</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>