Eur. Phys. J. B (2014) 87: 23
https://doi.org/10.1140/epjb/e2013-40949-5

Regular Article

Electronic structure and spectra of CuO

¹ Department of Physics & Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA
² Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803, USA
³ Institute of Metal Physics, Russian Academy of Sciences, 620990 Yekaterinburg, Russia
⁴ Ural Federal University, 620990 Yekaterinburg, Russia

^a e-mail: cekuma1@lsu.edu

Received: 22 October 2013
Received in final form: 27 November 2013
Published online: 27 January 2014

Abstract

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_x²−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.