Elastic, electronic, magnetic and magnetocaloric properties of Janus MnXO (X=S, Se and Te) monolayers: First-principles and Monte Carlo investigations

In this work, we present the first theoretical analysis of the elastic, electronic, magnetic and magnetocaloric properties of 1T-phase Janus MnXO (X=S, Se and Te) monolayers using first-principle calculations based on density functional theory combined with Monte Carlo simulation. The stability of the studied monolayers has been analyzed by using the elastic constants Cij and formation energy, which indicate that all monolayers are stable. Moreover, the electronic properties reveal the metal characteristics of all monolayers, with a total magnetic moment of 3.25 μB, 3.81 μB and 4.09 μB for MnSO, MnSeO, and MnTeO, respectively. Further, the extracted critical temperature values (Tc) from Monte Carlo simulation are Tc=115 K, Tc=130 K and Tc=82 K, for MnSO, MnSeO and MnTeO, respectively. Interestingly, the predicted maximum magnetic entropy change −ΔSmax and maximum relative cooling power RCP (and adiabatic temperature change) are 10,38 J/Kg.K and 763,43 J/Kg (7,11 K) for MnSO, 6,79 J/Kg.K and 515,57 J/Kg (3,25K) for MnSeO, and 6,39 J/Kg.K and 407,16 J/Kg (3,46 K) for MnTeO at a magnetic field of 5T. These results suggest that the Janus MnXO (X=S, Se and Te) monolayers are a potential materials for use in magnetic nanodevices and low-dimensional magnetic refrigeration.