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The Theoretical Investigation of Electronic, Magnetic, and Thermoelectric Behavior of LiZ2O4 (Z = Mn, Fe, Co, and Ni) by Modified Becke and Johnson Approach

Journal of Superconductivity and Novel Magnetism volume 32, pages 1231–1239 (2019)Cite this article

Abstract

Magnetic spinel oxides LiZ2O4 (Z = Mn, Fe, Co, and Ni) have recently appealed the scientific community due to their interesting magnetic and thermoelectric applications. In the current article, the electronic, magnetic, and thermoelectric properties of LZO have been elaborated using density functional theory-based Wien2k code. The band structures and total density of states ensure the half metallic ferromagnetic (HMF) nature of the studied compounds. Furthermore, the magnetism is discussed in detail using crystal field, John-Teller, and exchange energies involved in the system and spin density. Finally, electrical conductivity, thermal conductivity, power factor, Seebeck coefficient, and thermal efficiency computed by using BoltztraP code suggest these compounds for thermoelectric device fabrications.

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Acknowledgments

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. The author (Bakhtiar Ul Haq) would like to express his gratitude to Research Center of Advanced Materials - King Khalid University, Saudi Arabia for support.

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Authors and Affiliations

  1. Institute of Physics, GC University, Lahore, 54000, Pakistan

    Q. Mahmood & G. Murtaza

  2. Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, 54590, Pakistan

    M. Hassan

  3. Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia

    M. Sajjad

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

    A. Laref

  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

  6. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Bakhtiar Ul Haq

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  1. Q. Mahmood
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  2. M. Hassan
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  3. G. Murtaza
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  4. M. Sajjad
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  5. A. Laref
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  6. Bakhtiar Ul Haq
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Correspondence to Q. Mahmood.

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Mahmood, Q., Hassan, M., Murtaza, G. et al. The Theoretical Investigation of Electronic, Magnetic, and Thermoelectric Behavior of LiZ2O4 (Z = Mn, Fe, Co, and Ni) by Modified Becke and Johnson Approach. J Supercond Nov Magn 32, 1231–1239 (2019). https://doi.org/10.1007/s10948-018-4808-3

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  • DOI: https://doi.org/10.1007/s10948-018-4808-3

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