A large magnetocaloric effect and thermoelectric properties of anti-perovskite SnMn3N material: a DFT study and monte carlo simulation

Abstract

Abstract In this paper, we have investigated the electronic, magnetic, magnetocaloric, and thermoelectric properties of the anti-perovskite material SnMn3N using density functional theory (DFT) calculations and Monte Carlo simulations. We observed a second-order phase transition at a temperature of T = 480 K. Firstly, we studied the structural and electronic properties of the material. The crystal structure of this material is cubic with a spatial group of Pm3m. Secondly, we examined the magnetocaloric properties of this metallic compound by calculating the magnetic entropy change ( ∆ S max ) and the relative cooling power (RCP) under different magnetic fields: 1 T, 3 T, and 5 T. The values obtained for these parameters were 19.382 J kg−1 K−1 and 203.466 J kg−1 at an external magnetic field of 5 T, respectively. Lastly, we also analyzed the thermoelectric properties of the compound using the BoltzTraP and Gibbs2 methods. We determined that the Seebeck coefficient at room temperature is 17.7766 μV K−1) and 23.099 μV K−1) in the transition phase at 480 K. We are currently conducting measurements of the thermal conductivity and power factor of this material at both room temperature and the transition temperature of 480 K. In summary, this study provides a deeper understanding of the magnetocaloric, thermoelectric, and thermal properties of the SnMn3N material, which can potentially be utilized in the development of more efficient cooling systems.