https://doi.org/10.1140/epjb/s10051-023-00531-0
Regular Article - Computational Methods
Insight into the electronic, magnetic and optical properties of orthorhombic perovskite PrMn1-xFexO3 from first-principles calculations
Laboratory of Materials Discovery, Unit of Research Materials and Renewable Energies, LEPM-URMER, University of Tlemcen, Tlemcen, Algeria
a
hayet.siabdelkader@mail.univ-tlemcen.dz
Received:
13
December
2022
Accepted:
28
April
2023
Published online:
6
June
2023
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 
, reflectivity 
and the refractive index 
of pure and mixed PrMn1-xFexO3 perovskites are also discussed.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
