Electronic structure and spectra of CuO

We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking into account electronic correlations in DFT + U gave antiferromagnetic insulator with energy gap and magnetic moment values in good agreement with experimental data. The electronic states around the Fermi level are formed by partially filled Cu 3d <Subscript> x²−y²</Subscript> orbitals with significant admixture of O 2p states. Theoretical spectra are calculated using DFT + U electronic structure method and their comparison with experimental photoemission and optical spectra show very good agreement. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014