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+Uon-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.

Keywords: NiO; density-functional theory; electron correlation; transparent conducting oxides.