DFT with corrections for an efficient and accurate description of strong electron correlations in NiO

Abstract: An efficient and accurate description of the electronic structure of a strongly correlated metal-oxide semiconductor like NiO has been notoriously difficult. Here, we study the capabilities and limitations of two frequently employed correction schemes, a DFT+U on-site correction and a DFT+1/2 self-energy correction. While both methods individually are unable to provide satisfactory results, in combination they provide a very good description of all relevant physical quantities. Since both methods cope with different shortcomings of common density-functional theory (DFT) methods (using local-density or generalized-gradient approximations), their combination is not mutually dependent and remains broadly applicable. The combined approach retains the computational efficiency of DFT calculations while providing significantly improved predictive power

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch
• Notes: ISSN: 1361-648X

Contributors, Places and Time

• Event: Veröffentlichung
• (where): Freiburg
• (who): Universität
• (when): 2023
• Creator: Gebhardt, Julian ; Elsässer, Christian
• Contributor: Fraunhofer-Institut für Werkstoffmechanik IWM ; Living, Adaptive and Energy-autonomous Materials Systems (livMatS) ; Albert-Ludwigs-Universität Freiburg. Freiburger Zentrum für interaktive Werkstoffe und bioinspirierte Technologien ; Freiburger Material-Forschungszentrum

Further information

• DOI: 10.1088/1361-648x/acc0be
• URN: urn:nbn:de:bsz:25-freidok-2414111
• Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 15.08.2025, 7:30 AM CEST