DFT and Monte Carlo simulations of the intermetallic compound MnZnSb

The present work aims to investigate the structural, magnetic and electronic properties of ternary intermetallic MnZnSb using density functional theory (DFT) and Monte Carlo simulation (MCs). The obtained ground state results reveal that MnZnSb is stable in the ferromagnetic state with a metallic nature and high magnetic anisotropy. The calculated total and local magnetic moments are 2.96 $ \mu _{B} $ mu B and 3.05 $ \mu _{B} $ mu B for MnZnSb. Ferromagnetic behaviour was confirmed using the Stoner criterion. The elastic constants are used to verify the mechanical stability of the MnZnSb compound, demonstrating that the compound is mechanically stable and has a brittle character with low Debye temperature. The magnetic behaviour of MnZnSb is studied using MCs and the obtained results show that undergoes a transition from ferromagnetic to paramagnetic state at a critical temperature ( $ T_{C} $ TC) of 320 K. The computed magnetocaloric effect indicates that the compound exhibits large values of relative cooling power at 14 T, around 502.2 J/K.