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Journal of Superconductivity and Novel Magnetism

, Volume 32, Issue 9, pp 2913–2922 | Cite as

First-Principle Studies of Ferrimagnetic Double Perovskite Ca2FeMoO6 Compound

  • O. Sebaa
  • Y. Zaoui
  • K. O. ObodoEmail author
  • L. Beldi
  • B. Bouhafs
Original Paper
  • 95 Downloads

Abstract

Using first-principle calculations, the structural, electronic, and magnetic properties of the Ca2FeMoO6 double perovskite compound is investigated. Different spin-ordering: ferrimagnetic (FiM), ferromagnetic (FM), and anti-ferromagnetic (AFM1 and AFM2) using the generalized gradient approximation (GGA) and GGA + U (Hubbard Coulomb onsite correction) are evaluated to determine the theoretical ground state. The value of the Hubbard Coulomb U parameter is varied from 1 to 4 eV. The ground state is found to be a FM spin-ordering within the GGA approach and FiM spin-ordering within the GGA + U approach (where U ≥ 3 eV) which is the experimental preferred configuration. We obtain the FiM spin-ordered half semiconducting state within the GGA + U approach for the Ca2FeMoO6 compound. Within the GGA + U (where U ≥ 3 eV) approach, the FM phase maintains a half-metallic character with a net magnetic moment of 4 0 μB, whereas the FiM phase have a spin gapless semiconducting (SGS) behavior at U = 3 eV, and an insulating character at U = 4 eV, with a net magnetic moment of 4 0 μB. The main features found in the density of states profile show that the hybridization of the Fe and Mo d orbitals play an important role in determining the electronic and magnetic character of this compound.

Keywords

Density functional theory Ferrimagnetism GGA + U Ordered double perovskite Spin gapless semiconductors 

Notes

Acknowledgements

B.B acknowledges the Algerian Academy of Sciences and Technology (AAST) and the Abdus-Salam International Center for Theoretical Physics (ICTP, Trieste, Italy). K.O.O thanks Moritz Braun and acknowledges HySA-Infrastructure Centre of Competence, Faculty of Engineering, North–West.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • O. Sebaa
    • 1
  • Y. Zaoui
    • 1
  • K. O. Obodo
    • 2
    Email author
  • L. Beldi
    • 1
  • B. Bouhafs
    • 1
  1. 1.Modeling and Simulation in Materials Science Laboratory, Physics DepartmentDjillali Liabès University of Sidi Bel-AbbèsSidi Bel-AbbèsAlgeria
  2. 2.HySA Infrastructure Centre of Competence, Faculty of EngineeringNorth-West University South Africa (NWU)PotchefstroomSouth Africa

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