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Insight into the electronic, magnetic and optical properties of orthorhombic perovskite PrMn1-xFexO3 from first-principles calculations

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  • H. Si Abdelkader

    (University of Tlemcen)

  • A. Azzouz

    (University of Tlemcen)

  • M. Benaissa

    (University of Tlemcen)

Abstract

Structural, electronic, magnetic and optical properties of orthorhombic perovskite PrMn1-xFexO3 (0 ≤ x ≤ 1) have been performed using first-principles density functional calculations. We focused on Mn-rich, Fe-rich and intermediate compounds in ferromagnetic and antiferromagnetic spin ordering. Our results show the ferromagnetic semiconductor behavior in PrMn0.5Fe0.5O3 due to the Fe3+–O–Mn3+ ferromagnetic super-exchange interaction, while half-metallic antiferromagnetic behavior in Mn-rich and Fe-rich compounds due to the Mn–O–Mn and Fe–O–Fe interactions. The absorption coefficient $$\alpha \left(\omega \right)$$ α ω , reflectivity $$R\left(\omega \right)$$ R ω and the refractive index $$n\left(\omega \right)$$ n ω of pure and mixed PrMn1-xFexO3 perovskites are also discussed. Graphical abstract

Suggested Citation

  • H. Si Abdelkader & A. Azzouz & M. Benaissa, 2023. "Insight into the electronic, magnetic and optical properties of orthorhombic perovskite PrMn1-xFexO3 from first-principles calculations," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(6), pages 1-9, June.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:6:d:10.1140_epjb_s10051-023-00531-0
    DOI: 10.1140/epjb/s10051-023-00531-0
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