Carbides-anti-perovskites Mn3(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration

In the present study, the combination of the First-principles density functional theory (DFT) calculations and Monte Carlo (MC) methods are investigated on the structural, magneto-electronic and magneto-caloric properties of the anti-perovskite carbides Mn3XC with X = Sn, Zn. Firstly, the electronic band structure and total/partial density of state of both Mn3SnC and Mn3ZnC are computed and compared to other theoretical and experimental works. Our results reveal that both Mn3SnC and Mn3ZnC structures exhibit a metallic behavior and the valence (VB) and conduction (CB) bands overlap considerably. Additionally, the magnetic and magneto-caloric properties including heat capacity (C), the entropy change (ΔS), adiabatic temperature (ΔT) and the refrigerant capacity (RC) were studied under the magnetic field ranging between 0 and 5 T for both anti-perovskites. Our findings suggest that both anti-perovskite carbide (Mn3SnC and Mn3ZnC) can act as an effective substrate for magnetic refrigeration. •Magnetism and magneto-caloric effect in Mn3ZnC and Mn3SnC were studied.•A considerable reversible MCE was observed for both compounds around its own TC.•The origin of MCE and its potential application in Mn3ZnC and Mn3SnC were discussed.•The refrigerant capacity of both systems has been obtained.