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Thermoelectric Properties of SrTi(1 − x)Zr(x)O3 Alloys: a First-Principle Study

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Abstract

We present a methodical study of the thermoelectric properties of SrTi(1 − x)Zr(x)O3 (0 ≤ x ≤ 1), noting that STZO alloy using a computational quantum mechanical modelling method used in physics, density-functional theory (DFT), with full potential-linearised augmented plane wave (FP-LAPW) as used in Wien2K code with the Perdew Burke Ernzerhof (PBE) exchange correlation function under GGA was used for calculations. The thermoelectric properties including Seebeck coefficient, electrical conductivity, and thermal conductivity of SrTi(1 − x)Zr(x)O3 with x = 0.0, 0.25, 0.50, 0.75, and 1 are calculated by BoltzTrap code which uses Boltzmann transport phenomenon that is used for estimating transport properties of thermoelectric materials. The average values of electrical conductivity, thermal conductivity, and Seebeck coefficient with chemical potential are presented. We expect the STZO alloys to be good for thermoelectric applications. We also analysed the electrical conductivity, thermal conductivity, Seebeck coefficient, power factor, and the resistivity versus variable temperature, in which the maximum power factors are evaluated, suggesting that the compounds have good thermoelectric properties.

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  1. Université Dr Tahar Moulay de Saïda, Cité El Nasr, B.P. 138, 20000, Saida, Algeria

    Mohamed Tedjani

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  1. Mohamed Tedjani
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Correspondence to Mohamed Tedjani.

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Tedjani, M. Thermoelectric Properties of SrTi(1 − x)Zr(x)O3 Alloys: a First-Principle Study. J Supercond Nov Magn 34, 2479–2484 (2021). https://doi.org/10.1007/s10948-021-05935-6

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