DFT and Monte Carlo investigations of electronic structure, magnetic, magnetocaloric, and thermoelectric properties of the perovskite SrXO3 (X = Mn and Fe) compound

The structural, electronic, magnetic, magnetocaloric, and thermoelectric properties of the SrXO3 (X = Mn and Fe) perovskite compounds were investigated using first-principles calculations. It was observed that the SrXO3 compounds are G-anti-ferromagnetic perovskites with partial magnetic moment with a value of 2.7 mu(B) and 2.4 mu(B) for Mn-3d and Fe-3d orbitals for SrMnO3 and SrFeO3, respectively. Moreover, by using Monte Carlo simulation (MCs) combined with the Metropolis algorithm, the calculated coupling interactions between the magnetic atoms Mn-Mn and Fe-Fe are J(1)(Mn)=5.17 and J(2)(Mn)=-0.6 meV for SrMnO3, J(1)(Fe)=3.44meV and J(1)(Fe)=-0.4meV for SrFeO3, respectively. Furthermore, a significant magnetocaloric effect (MCE) was observed around the N & eacute;el temperature of T-N(Mn)=260K (for SrMnO3) and T-N(Fe)=134K (for SrFeO3), and the maximal simulated magnetic entropy and relative cooling power values of all the studied compounds are found to be 100J/kg (for SrMnO3) and 110J/kg (for SrFeO3), respectively, with an applied magnetic field of H=4.0 T. These results are in complete agreement with the experimental results and more specifics than other theoretical calculations. Hence, SrXO3 compounds are considered promising candidates for magnetic refrigeration at low temperature.