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 3dx²−y² 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.
Publication Source (Journal or Book title)
European Physical Journal B
Ekuma, C., Anisimov, V., Moreno, J., & Jarrell, M. (2014). Electronic structure and spectra of CuO. European Physical Journal B, 87 (1), 1-6. https://doi.org/10.1140/epjb/e2013-40949-5