Gebhardt, JulianJulianGebhardtElsässer, ChristianChristianElsässer2023-03-292023-03-292023https://publica.fraunhofer.de/handle/publica/43928610.1088/1361-648X/acc0beAn 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.endensity-functional theoryelectron correlationNiOtransparent conducting oxidescomputation theorcomputational efficiencyelectron correlationselectronic structureMOS devicesoxide semiconductorstransparent conducting oxidesZinc oxidejournal article