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arXiv · 1305.6283

Electronic Structure and Spectra of CuO

C. E. Ekuma·V. I. Anisimov·J. Moreno·M. Jarrell
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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 3$d_{x^2-y^2}$ orbitals with significant admixture of O 2$p$ 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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C. E. Ekuma, V. I. Anisimov, J. Moreno, M. Jarrell. 2014-02-17. Electronic Structure and Spectra of CuO. https://doi.org/10.1140/epjb%2Fe2013-40949-5

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