Thermoelectric, magneto-electronic, and mechanical properties of new $$X_{2}CeVO_{6} (X=Sr,\; Ba)$$ X 2 C e V O 6 ( X = S r, B a ) double perovskites for thermoelectric and spintronic applications

M. Agouri, A. Waqdim, A. Abbassi (), M. Ouali, S. Taj, B. Manaut () and M. Driouich
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M. Agouri: Sultan Moulay Slimane University
A. Waqdim: Sultan Moulay Slimane University
A. Abbassi: Sultan Moulay Slimane University
M. Ouali: Sultan Moulay Slimane University
S. Taj: Sultan Moulay Slimane University
B. Manaut: Sultan Moulay Slimane University
M. Driouich: Sultan Moulay Slimane University

The European Physical Journal B: Condensed Matter and Complex Systems, 2024, vol. 97, issue 3, 1-10

Abstract: 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 $$X_{2}CeVO_{6} (X=Sr,\; Ba)$$ X 2 C e V O 6 ( X = S r , B a ) . 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 $$X_{2}CeVO_{6} (X=Sr,\; Ba)$$ X 2 C e V O 6 ( X = S r , B a ) 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 $$1\; \mu _{\beta }$$ 1 μ β . 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 $$X_{2}CeVO_{6} (X=Sr,\; Ba)$$ X 2 C e V O 6 ( X = S r , B a ) can be promising materials for spintronic and thermoelectric applications. Graphical abstract

Date: 2024
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DOI: 10.1140/epjb/s10051-024-00663-x

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