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Do** properties in Co\(_{3-x}\)Ni\(_{x}\)O\(_{4}\), comparison between p-DFT and experimental values

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Abstract

In the present work, we numerically and experimentally study the Co\(_{3-x}\)Ni\(_{x}\)O\(_{4}\) (spinel-like oxides) system. Using the perturbative density functional theory (p-DFT) method, we start the study from the homogeneous sample (\(x=0\)), obtaining the main electronic properties (band structure (BS), density of states (DOS), and Fermi surface (FS)). Subsequently, we doped (x) with Ni atoms in different proportions (0–7% respectively, taking 56 atoms as 100% and the percentage of do**, on this percentage). As we increase the do** \((x\ne 0)\), we have found that the forbidden gap decreases and the Fermi energy (FE) decreases, causing the material to exhibit a transition phase for a particular do** value. In addition, we find that more bands are generated when the system is doped, which would be responsible for the phase transition. The data from the theoretical analysis carried out in this paper was compared with the experimental data of various widely accepted works. Some of the results, when compared with the information available from the experimental ones, show good agreement.

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Acknowledgements

PD and DL acknowledge partial financial support from FONDECYT 1231020. CA thanks S Aguirre and M Aguirre for useful discussions.

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Authors and Affiliations

  1. Departamento de Física, Universidade Federal de Mato-Grosso, Cuiabá, Brazil

    C A Aguirre

  2. Departamento de Ciencias Físicas, Universidad de La Frontera, Casilla 54-D, Temuco, Chile

    P DÍaz

  3. Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica, Chile

    D. Laroze

  4. Departamento de Física, Universidad Nacional de Colombia, Bogotá, Colombia

    M R Joya & J Barba-Ortega

  5. Universidad del Magdalena, Grupo de nuevos materiales, Santa Marta, Colombia

    J Barba-Ortega & A S Mosquera Polo

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  1. C A Aguirre
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  2. P DÍaz
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  3. D. Laroze
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Correspondence to C A Aguirre.

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Aguirre, C.A., DÍaz, P., Laroze, D. et al. Do** properties in Co\(_{3-x}\)Ni\(_{x}\)O\(_{4}\), comparison between p-DFT and experimental values. Pramana - J Phys 98, 84 (2024). https://doi.org/10.1007/s12043-024-02772-9

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  • DOI: https://doi.org/10.1007/s12043-024-02772-9

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