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

H. Si Abdelkader (), A. Azzouz and M. Benaissa
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H. Si Abdelkader: University of Tlemcen
A. Azzouz: University of Tlemcen
M. Benaissa: University of Tlemcen

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 6, 1-9

Abstract: 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

Date: 2023
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DOI: 10.1140/epjb/s10051-023-00531-0

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