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Computational Study of Ni Doping on the Thermoelectric Properties of Magnetite

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Abstract:

I report a first-principles investigation of nickel-doped magnetite as a candidate for thermoelectric applications. Substituting Ni at the octahedral Fe sites preserves the inverse spinel framework while introducing Ni 3d impurity levels near the Fermi energy. Using Boltzmann transport theory in the constant-relaxation-time approximation, I calculate temperature and carrier-concentration-dependent transport properties, namely, electrical conductivity, the Seebeck coefficient, the power factor, and electronic thermal conductivity for both n-type and p-type doping. I find that conductivity increases significantly with increasing doping level, while the Seebeck coefficient shows large peaks and even changes sign at moderate carrier densities. Notably, I observed a very large power factor that exceeds that of the commonly used thermoelectric materials at higher temperatures. However, the accompanying rise in electronic thermal conductivity highlights the need for phonon engineering to limit total heat transport. These results demonstrate that Ni substitution provides an effective route to tune the electronic structure and optimize the thermoelectric performance of magnetite under realistic operating conditions.

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Periodical:

Materials Science Forum (Volume 1181)

Pages:

119-126

DOI:

https://doi.org/10.4028/p-2zU690

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Online since:

March 2026

Authors:

Kabir Suraj Salihu*

Keywords:

Boltzmann Transport Theory, Density Functional Theory, Energy Conversion, Thermoelectric

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© 2026 Trans Tech Publications Ltd. All Rights Reserved

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* - Corresponding Author

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