A theoretical study of electronic, magnetic, magnetocaloric and thermoelectric of perovskite LaCoO ₃ compound with high spin

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 = 2.54μB,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.