Electronic Structure of Copper (II) Oxide Using First Principles Density Functional Theory Calculations with Hubbard Correction

Abstract

The structural and electronic properties of CuO were calculated using standard Density Functional Theory (DFT) and Density Functional Theory with Hubbard correction (DFT+U). The DFT+U approach is a commonly used extension to DFT and although the approach attracts a marginally greater computational cost than the traditional DFT, it is able to better describe the electronic structure of strongly correlated transition metal oxides, one of which is CuO. The effect of the Hubbard U correction introduced into the DFT calculations on the structural and electronic properties of CuO was studied. It was observed that, DFT calculations predicted wrong ground state properties for CuO but gave equilibrium lattice parameters close to experimental results in literature. On the other hand, DFT+U gave improved values of lattice parameters and electronic properties for CuO. The electronic structures calculated from the DFT+U method shows that, in its ground state, CuO is a semiconducting, antiferromagnetic material with a band gap of 1.3 eV. DFT+U calculations therefore predicted correct ground state properties for CuO