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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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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 \(\alpha \left(\omega \right)\), reflectivity \(R\left(\omega \right)\) and the refractive index \(n\left(\omega \right)\) of pure and mixed PrMn1-xFexO3 perovskites are also discussed.

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This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The published work does not need to deposit the data.]

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Authors and Affiliations

  1. Laboratory of Materials Discovery, Unit of Research Materials and Renewable Energies, LEPM-URMER, University of Tlemcen, Tlemcen, Algeria

    H. Si Abdelkader, A. Azzouz & M. Benaissa

Authors
  1. H. Si Abdelkader
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  2. A. Azzouz
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  3. M. Benaissa
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Contributions

HSA: Conceptualization, Methodology, Supervision, Validation, Visualization, Data curation, Writing-original draft, Writing-review and editing. AA: Software, Methodology, Formal analysis, Investigation, Resources, Visualization. MB: Methodology, Visualization, Resources, Supervision, Validation.

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Correspondence to H. Si Abdelkader.

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Abdelkader, H.S., Azzouz, A. & Benaissa, M. Insight into the electronic, magnetic and optical properties of orthorhombic perovskite PrMn1-xFexO3 from first-principles calculations. Eur. Phys. J. B 96, 69 (2023). https://doi.org/10.1140/epjb/s10051-023-00531-0

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