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Ab Initio Study of Electronic, Magnetic, and Thermoelectric Response of ZTi2O4 (Z = Mg, Zn, and Cd) Through mBJ Potential

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Abstract

The electronic, magnetic, and thermoelectric properties of ZTi2O4 (Z = Mg, Zn, and Cd) spinel oxides are analyzed by applying DFT approach. The band structure (BS) and density of states (DOS) illustrate a ferromagnetic state due to the evident exchange splitting leading to the energy shift in the spin-polarized sub-bands. Furthermore, ferromagnetic state stability is also justified through the computed crystal field, Jahn-Teller, and exchange energies. The exchange energy exceeding the crystal field energy reveals that ferromagnetism is mediated due to electrons, which is also consistent with the computed negative indirect exchange energy. Using BoltzTraP code, thermoelectric investigation illustrate that Mg, Zn, and Cd cations can tune the optimum power factor to intermediate and higher temperatures, which suggests potential energy harvesting applications.

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Acknowledgments

One of the authors (Q. Mahmood) is thankful to the Institute of Physics, GC University Lahore for providing research facilities.

Funding

This research project was supported by a grant from the “Research Centre of Female Scientific and Medical Colleges,” Deanship of Scientific Research, King Saud University.

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Authors and Affiliations

  1. Department of Physics, University of the Punjab, Lahore, 54000, Pakistan

    M. Yousaf & M. Hassan

  2. Institute of Physics, Government College University, Lahore, 54000, Pakistan

    Q. Mahmood

  3. COMSATS Institute of Information Technology, Islamabad, 44000, Pakistan

    M. Rashid

  4. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    A. Laref

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  1. M. Yousaf
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  2. Q. Mahmood
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  3. M. Hassan
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  4. M. Rashid
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  5. A. Laref
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Correspondence to Q. Mahmood.

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Yousaf, M., Mahmood, Q., Hassan, M. et al. Ab Initio Study of Electronic, Magnetic, and Thermoelectric Response of ZTi2O4 (Z = Mg, Zn, and Cd) Through mBJ Potential. J Supercond Nov Magn 31, 3793–3801 (2018). https://doi.org/10.1007/s10948-018-4646-3

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  • DOI: https://doi.org/10.1007/s10948-018-4646-3

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