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- Title
Ab Initio Study of Electronic, Magnetic, and Thermoelectric Response of ZTi<sub>2</sub>O<sub>4</sub> (Z = Mg, Zn, and Cd) Through mBJ Potential.
- Authors
Yousaf, M.; Hassan, M.; Mahmood, Q.; Rashid, M.; Laref, A.
- 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.
- Subjects
DENSITY functional theory; MAGNETISM; JAHN-Teller effect; ELECTRONIC band structure; THERMOELECTRICITY
- Publication
Journal of Superconductivity & Novel Magnetism, 2018, Vol 31, Issue 11, p3793
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-018-4646-3