Electronic structure and spectra of CuO

Authors

C. E. Ekuma, Louisiana State University
V. I. Anisimov, M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences
J. Moreno, Louisiana State University
M. Jarrell, Louisiana State University

Document Type

Article

Publication Date

1-1-2014

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 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

First Page

1

Last Page

6

Recommended Citation

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