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Electronic structure and spectra of CuO

  • C.E. EkumaEmail author
  • V.I. Anisimov
  • J. Moreno
  • M. Jarrell
Regular Article

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.

Keywords

Computational Methods 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • C.E. Ekuma
    • 1
    • 2
    Email author
  • V.I. Anisimov
    • 3
    • 4
  • J. Moreno
    • 1
    • 2
  • M. Jarrell
    • 1
    • 2
  1. 1.Department of Physics & AstronomyLouisiana State UniversityBaton RougeUSA
  2. 2.Center for Computation and Technology, Louisiana State UniversityBaton RougeUSA
  3. 3.Institute of Metal Physics, Russian Academy of SciencesYekaterinburgRussia
  4. 4.Ural Federal UniversityYekaterinburgRussia

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