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Superexchange Ferromagnetic Coupling and Thermodynamic Features of the La2FeCoO6 Semiconductor

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Abstract

Ab initio calculations of the electronic and thermodynamic properties for the oxide ferrocobaltite of the perovskite-type La2FeCoO6 are reported. The calculations of the band structure and density of states were carried out by means of first-principles calculations, using the formalism of the Functional Density Theory and the Plane Wave and Pseudopotential method through the VASP code. Exchange and correlation energy were described using the Generalized Gradient Approximation, including spin polarization and Hubbard potential correction due to the presence of Fe-3d and Co-3d orbitals. The semiconductor behavior of the material was established by obtaining a band gap of 2.35 eV. Strong hybridizations between the 2p oxygen orbitals in the valence band with Fe2+-3d and Co4+-3d states allow us to explain the ferromagnetic nature through the superexchange mechanism between high-spin states of Fe2+ with low-spin states of Co4+ mediated by O2− orbitals. The dependence of specific heat with respect to temperature and pressure, as well as the coefficient of thermal expansion, the Debye temperature, and the Grüneisen parameter, were calculated from the equation of state, using the quasi-harmonic Debye model. The theoretical results obtained are comparable with the experimental values obtained in the literature for this material reported as a ferromagnetic semiconductor.

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Data Availability Statement

The data considered in this manuscript will be made available upon request sent directly to the authors.

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Acknowledgements

This work was partially supported by the Division of Investigation and Extension (DIEB) of the National University of Colombia, FONCIENCIAS of the Universidad del Magdalena and MINCIENCIAS, on the project FP80740-243-2019.

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Authors and Affiliations

  1. Grupo de Nuevos Materiales, Facultad de Ingeniería, Universidad del Magdalena, Santa Marta, Colombia

    C. E. Deluque Toro

  2. Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, 111321, Bogotá D.C., Colombia

    K. A. Muñoz Pulido, J. Arbey Rodríguez, D. A. Landínez Téllez & J. Roa-Rojas

  3. Grupo de Estudios de Materiales GEMA, Departamento de Física, Universidad Nacional de Colombia, 111321, Bogotá D.C., Colombia

    K. A. Muñoz Pulido, J. Arbey Rodríguez & D. A. Landínez Téllez

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  1. C. E. Deluque Toro
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The original online version of this article was revised: The corresponding author “J. Roa-Rojas” affiliation has been corrected to read as “Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, 111321 Bogotá D.C., Colombia”.

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Toro, C.E.D., Pulido, K.A.M., Rodríguez, J.A. et al. Superexchange Ferromagnetic Coupling and Thermodynamic Features of the La2FeCoO6 Semiconductor. J Low Temp Phys 206, 269–280 (2022). https://doi.org/10.1007/s10909-021-02649-w

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