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.
@article{arxiv.1305.6283,
title = {Electronic Structure and Spectra of CuO},
author = {C. E. Ekuma and V. I. Anisimov and J. Moreno and M. Jarrell},
journal= {arXiv preprint arXiv:1305.6283},
year = {2014}
}