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Thermoelectric, magneto-electronic, and mechanical properties of new \(X_{2}CeVO_{6} (X=Sr,\; Ba)\) double perovskites for thermoelectric and spintronic applications

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Abstract

The Full Potential Linearised Augmented Plane Wave method (FP-LAPW) is used to design the structural, elastic-mechanical, electronic, magnetic, and thermoelectric prop­erties of new cubic double perovskite oxides \(X_{2}CeVO_{6} (X=Sr,\; Ba)\). The tolerance factor and elastic parameters show and ensure the stability and formation of both perovskites in the cubic phase. Additionally, the predicted mechanical constants show that \(X_{2}CeVO_{6} (X=Sr,\; Ba)\) behave as stable ductile materials. Then, spin-polarized calculations show ferromagnetic and half-metallic behavior for both compounds with a total magnetic moment equal to \(1\; \mu _{\beta }\). Thermoelectric parameters of both materials show high power factor and n-type conductivity, due to the multiple oxidation states of Vanadium. Therefore, these results show that the proposed perovskites \(X_{2}CeVO_{6} (X=Sr,\; Ba)\) can be promising materials for spintronic and thermoelectric applications.

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  1. Laboratory of Research in Physics and Engineering Sciences, Polydisciplinary Faculty, Sultan Moulay Slimane University, 23000, Beni Mellal, Morocco

    M. Agouri, A. Waqdim, A. Abbassi, M. Ouali, S. Taj, B. Manaut & M. Driouich

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Agouri, M., Waqdim, A., Abbassi, A. et al. Thermoelectric, magneto-electronic, and mechanical properties of new \(X_{2}CeVO_{6} (X=Sr,\; Ba)\) double perovskites for thermoelectric and spintronic applications. Eur. Phys. J. B 97, 27 (2024). https://doi.org/10.1140/epjb/s10051-024-00663-x

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