Revisiting the magnetic and magnetocaloric properties of bulk gadolinium: A combined DFT and Monte Carlo simulations

In this paper, a combination of DFT study and Monte Carlo (MC) simulations has been performed on Gd compound which undergoes a second–order phase transition from ferromagnetic state to paramagnetic one. For this single material, the temperature-dependent total magnetization and magnetic susceptibility have been calculated and are revealed that the Curie temperature is acceptable concurrence with the experimental value. Furthermore, it was showed that under an external magnetic field of 2 Tesla (T), MCE of Gd compound around its Curie point in regard to the maximum value of magnetic entropy change ( − Δ S m a g M a x ), agrees well with the experimental one. Besides, the Relative Cooling Power (RCP) values are found to be 34.37, 69.18, 90.74 and 128 J.kg −1 under different magnetic fields of 0.5, 1.0, 1.5 and 2T, respectively. All findings which are presented here indicate that DFT calculations and Monte Carlo simulations can be efficiently used to predict the magnetic and magnetocaloric features of Gd and related alloys.