Investigation of Transport Properties of Some Superconductor Nickel-Based Antiperovskite XNNi3 (X = Mg, Al, Cu, Zn, Ga, Ag, Cd, In, Sn, Sb, Pt and Pb)
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We report, in this work, a theoretical study of electronic and transport (thermoelectric) properties of some superconductor nickel-based antiperovskite XNNi3 (X = Mg, Al, Cu, Zn, Ga, Ag, Cd, In, Sn, Sb, Pt and Pb) using first-principles calculations with the full-potential linearized augmented plane wave (FPLAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package. Electronic properties are calculated and show that the studied materials are of metallic type which is in good agreement with experimental data. The Seebeck coefficient, thermal conductivity, electrical conductivity and figure of merit were reported. The results obtained show that the zinc (Zn) and silver (Ag) materials are characterized by a high value of the figure of merit at room temperature (300 K) which is respectively 0.86 and 1.02 in a p-type region. In the case of the transition metals, the maximum values of S increase in going from the Pt atom to the Zn atom and then decrease for the Cd atom. Furthermore, the Wiedemann–Franz law which states that the ratio of thermal to electrical conductivity for metals is constant is well verified in this work. The electric conductivity values are almost invariant with the temperature except for the case of MgNNi3 and AgNNi3 compounds in which it increases with T slightly. So, the superconducting materials based on silver and zinc are the best for the thermoelectric applications at room temperature due to the very important value of the factor of merit and the Seebeck coefficient obtained.
KeywordsAntiperovskites Figure of merit Seebeck coefficient Thermal conductivity Electric conductivity
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