Electronic Structure and Spectra of CuO

C. E. Ekuma, V. I. Anisimov, J. Moreno, M. Jarrell

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.

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http://arxiv.org.secure.sci-hub.cc/pdf/1305.6283v3.pdf