Electronic, magnetic properties and magnetocaloric effect in La0.67Sr0.33MnO3 compound: Ab initio calculations and Monte Carlo simulation.

We investigated the electronic structure, density of states and exchange couplings, magnetic properties and magnetocaloric effect of La 0.67 Sr 0.33 MnO 3 composition by using a combination of ab initio calculations and Monte Carlo Simulation. Ab initio calculations show the stability of the ferromagnetic phase in this material. The Monte Carlo simulations combined with ab initio exchange coupling constants as input parameters lead to discuss the transition temperature, critical exponents, isothermal entropy changes, adiabatic temperature change and relative cooling power (RCP). The calculated critical temperature was T c = 358 K and the isothermal magnetic entropy changes reaches a maximum value of 3.78 J kg−1 for a field change of 5 T. The adiabatic temperature reaches a maximum value equal to 3.55 K and the RCP maximum value is found to be 210 J kg−1 for a magnetic field of 5 T, which suggest La 0.67 Sr 0.33 MnO 3 could be considered as a good candidate for magnetic refrigeration above room temperature at moderate magnetic fields. • La 0.67 Sr 0.33 MnO 3 has been studied using ab initio and Monte Carlo Simulation. • Structure optimization, density of states, exchange couplings were computed. • Magnetic properties and magnetocaloric effect were calculated. [ABSTRACT FROM AUTHOR]