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Computational Analysis of Structural, Electronic, Magnetic and Optical Properties of MgTM2O4 (TM = Fe, V) Spinels

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Abstract

The electronic behavior, ferromagnetism and optical characteristics of MgTM2O4 (TM = V, Fe) cubic spinels are investigated using the full-potential linearized augmented plane wave (FP-LAPW) approach, which involves concepts of density functional theory. The calculated band structures reveal half-metallic behavior in MgV2O4 and a ferromagnetic semiconducting nature in MgFe2O4. Moreover, the density of states (DOS) reveals that the magnetism results from the strong hybridization between Fe/V-3d and O-2p states, due to which Fe/V magnetic moments are reduced because magnetic moments appear at Mg and O sites. Hence, the spinels have importance for spintronic applications. The ferromagnetic phase stability is confirmed by the values of released energy, which are consistent with the computed values of the crystal field and exchange energies. The dielectric constant and refractive index values are large for MgV2O4 but small for MgFe2O4 due to their half-metallic and semiconducting nature, respectively. The blueshift of the absorption spectrum makes the spinels attractive for optical applications. The electrical and thermal conductivity are also computed using BoltzTraP code, and potential energy conversion applications are suggested.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

The author M. Hassan (Mahmood-ul-Hassan) is also thankful to University of the Punjab for the financial assistance of this work through the Faculty Research Grant Program for the years 2022–2023. The author Bakhtiar Ul Haq extends his appreciation to the Deanship of Scientific Research at King Khalid University for funding his work through the Research Groups Program under Grant No. R.G.P. 2/186/43.

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Authors and Affiliations

  1. Materials Growth and Simulation Laboratory, Department of Physics, University of the Punjab, Quaid-i-Azam Campus, Lahore, 54590, Pakistan

    M. Hassan & Mamoona Muazzam

  2. Department of Physics, Faculty of Science, Jazan University, Jazan, Saudi Arabia

    Taharh Zelai

  3. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia

    Q. Mahmood

  4. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia

    Q. Mahmood

  5. Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    Bakhtiar Ul Haq

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  1. M. Hassan
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Hassan, M., Muazzam, M., Zelai, T. et al. Computational Analysis of Structural, Electronic, Magnetic and Optical Properties of MgTM2O4 (TM = Fe, V) Spinels. J. Electron. Mater. 51, 4446–4455 (2022). https://doi.org/10.1007/s11664-022-09690-9

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