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Electronic structure and spectra of CuO

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  • 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 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

Suggested Citation

  • C.E. Ekuma & V.I. Anisimov & J. Moreno & M. Jarrell, 2014. "Electronic structure and spectra of CuO," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 87(1), pages 1-6, January.
    • Handle: RePEc:spr:eurphb:v:87:y:2014:i:1:p:1-6:10.1140/epjb/e2013-40949-5
    DOI: 10.1140/epjb/e2013-40949-5
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    Computational Methods;

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