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The deficiency of materials with coexisting transport and magnetocaloric effect has prevented the development of intermetallic-based magnetic refrigeration applications. Therefore, intermetallic alloys are non-toxic, inexpensive, and low density. The presents work investigates the magnetic, magnetocaloric, and thermoelectric properties of the intermetallic LaMn 2 Si 2  compound by using the first-principles calculations and Monte Carlo simulations. From the Ab initio calculation, the exchange coupling and anisotropy interactions are calculated. Also, the magnetic and magnetocaloric properties are determined using Monte Carlo simulations. It is found that the intermetallic LaMn 2 Si 2  compound exhibits a second-order ferromagnetic-paramagnetic phase transition around T C, this value of temperature is in good agreement with the experimental value. Finally, the thermoelectric properties are discussed. Our results improve that this material is applicable for magnetic refrigeration at Curie temperature.

Magnetic, magnetocaloric and thermoelectric properties of the intermetallic LaMn 2 Si 2 compound: a theoretical study