Abstract
ABSTRACT 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 = 2.54 μ B , J 1 Co − Co = 2.39 meV , J 2 Co − Co = 0.9 meV , 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.
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