Electronic structure and spectra of CuO

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

The European Physical Journal B: Condensed Matter and Complex Systems, 2014, vol. 87, issue 1, 1-6

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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Keywords: Computational Methods (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1140/epjb/e2013-40949-5

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