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The electronic and thermoelectric properties of the perovskite LaCoO3 compound were studied using first-principles calculations. However, Monte Carlo calculation (MC) combined with the Metropolis algorithm, calculates the magnetic and magneto-caloric properties. The partial moment of the Cobalt atom (Co) and exchange coupling interactions for Co-d orbital at high spin (HS: S = 2), show values µCo = 2.54μB,J1Co−Co=2.39meV,J2Co−Co=0.9meV, respectively. The calculated Curie temperature value (TC) is 100 K, which agrees with the experimental results, such as the LaCoO3 metallic perovskite has a secondary Ferro-Para magnetic transition around TC. The evolutions in magnetic and magnetocaloric (MEC) properties with external magnetic fields were also studied. Finally, thermoelectric properties are examined.
Ouichou et al. (2024) studied this question.