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

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.

Automated summary

An investigation on two commonly used correction schemes, DFT+U and DFT+1/2 self-energy correction, reveals that they individually fail to provide satisfactory results for describing the electronic structure of strongly correlated metal-oxide semiconductor like NiO. However, when combined, they offer a comprehensive and broadly applicable approach with improved predictive power and computational efficiency compared to traditional density-functional theory methods.