First Principle Calculations and Monte Carlo Simulations Investigation of Structural, Electronic, Magnetic, Elastic and Thermoelectric Properties of Antiperovskites $$Mn_3ZnX (\mathrm{X}= \mathrm{C, \ N})$$  

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

“…Furthermore, Monte Carlo simulations have been employed to investigate the magnetocaloric effect of SnMn 3 N, which refers to its ability to undergo temperature changes in response to varying magnetic fields. The results from these simulations have provided insights into the maximum magnetic entropy change (∆S max ) and cooling power, revealing the potential of SnMn 3 N for magnetocaloric applications [19][20][21]. Experimental efforts have focused on the synthesis and characterization of SnMn 3 N to validate theoretical findings and explore its physical properties.…”

“…DFT calculations have played a crucial role in predicting various properties of SnMn 3 N with remarkable accuracy. The calculations accurately describe the lattice structure, bandgap, and magnetic moments of the compound, facilitating a comprehensive understanding of its behavior [18,19]. Furthermore, Monte Carlo simulations have been employed to investigate the magnetocaloric effect of SnMn 3 N, which refers to its ability to undergo temperature changes in response to varying magnetic fields.…”