Experimental and DFT Study of the Magnetic, Magnetocaloric and Thermoelectrical Properties of the Lacunar La_0.9·0.1 MnO_2.9 Compound

The La_0.9·0.1MnO_2.9 compound were prepared by sol–gel method with the aim of obtaining a material with interesting magnetocaloric and thermoelectric properties. The prepared material crystallized in rhombohedric system with R-3c space group. In the magnetization vs. temperature graph, it is observed a paramagnetic (PM)-ferromagnetic (FM) transition with a Curie temperature T_C of 209 K. From the fit of hysteresis cycle at 5 K, it is observed that the dominant contribution is ferromagnetic. A magnetic entropy change, calculated from the isothermal magnetization curves, was observed for the sample with a peak centered on T_C. The total electronic density states (TDOS) show the coexistence of metallic behavior for spin-up states and semiconductor characteristic, with a Eg = 1.3 eV, for spin-down states. Thermoelectric properties analysis revealed promising behavior with ZT that assesses the efficacy of a compound in a thermoelectric field, reaching 1.1 at 420 K.