SKM 2023 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 21: Correlated Electrons: Electronic Structure Calculations
TT 21.5: Vortrag
Dienstag, 28. März 2023, 10:30–10:45, HSZ 201
DFT with corrections for an efficient and accurate description of strong electron correlations in NiO — •Julian Gebhardt1,2 and Christian Elsässer1,2,3 — 1Fraunhofer IWM, 79108 Freiburg — 2Cluster of Excellence livMatS, University of Freiburg — 3Freiburg Materials Research Center, University of Freiburg
An efficient and accurate description of the electronic structure of a strongly correlated oxide 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 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.