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

  • M. Yousaf
  • Q. Mahmood
  • M. Hassan
  • M. Rashid
  • A. Laref
Original Paper


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.


Density functional theory Magnetism Spintronic Jahn-Teller distortion Thermoelectric behavior 



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

Funding Information

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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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of PhysicsUniversity of the PunjabLahorePakistan
  2. 2.Institute of PhysicsGovernment College UniversityLahorePakistan
  3. 3.COMSATS Institute of Information TechnologyIslamabadPakistan
  4. 4.Department of Physics and Astronomy, College of ScienceKing Saud UniversityRiyadhSaudi Arabia

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